ids
stringlengths 4
10
| material_id
stringlengths 4
10
| pretty_formula
stringlengths 1
17
| cif
stringlengths 689
1.73k
| cif.conv
stringlengths 696
5.07k
| pos
listlengths 1
20
| cell
listlengths 3
3
| atomic_numbers
listlengths 1
20
| pbc
listlengths 3
3
| formation_energy_per_atom
float64 -5.15
0.08
| band_gap
float64 0
11.8
| e_above_hull
float64 0
0.08
| spacegroup.number
int64 1
229
| spacegroup.number.conv
int64 1
229
| elements
listlengths 1
7
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-20907
|
mp-20907
|
La2InRh2
|
# generated using pymatgen
data_La2InRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72113500
_cell_length_b 7.72113500
_cell_length_c 3.99844700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2InRh2
_chemical_formula_sum 'La4 In2 Rh4'
_cell_volume 238.37111922
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.17162000 0.32838000 0.50000000 1
La La1 1 0.67162000 0.17162000 0.50000000 1
La La2 1 0.82838000 0.67162000 0.50000000 1
La La3 1 0.32838000 0.82838000 0.50000000 1
In In4 1 0.00000000 0.00000000 0.00000000 1
In In5 1 0.50000000 0.50000000 0.00000000 1
Rh Rh6 1 0.13332100 0.63332100 0.00000000 1
Rh Rh7 1 0.63332100 0.86667900 0.00000000 1
Rh Rh8 1 0.36667900 0.13332100 0.00000000 1
Rh Rh9 1 0.86667900 0.36667900 0.00000000 1
|
# generated using pymatgen
data_La2InRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72113500
_cell_length_b 7.72113500
_cell_length_c 3.99844700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2InRh2
_chemical_formula_sum 'La4 In2 Rh4'
_cell_volume 238.37111922
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.32838000 0.17162000 0.50000000 1.0
La La1 1 0.17162000 0.67162000 0.50000000 1.0
La La2 1 0.67162000 0.82838000 0.50000000 1.0
La La3 1 0.82838000 0.32838000 0.50000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh6 1 0.63332100 0.13332100 0.00000000 1.0
Rh Rh7 1 0.86667900 0.63332100 0.00000000 1.0
Rh Rh8 1 0.13332100 0.36667900 0.00000000 1.0
Rh Rh9 1 0.36667900 0.86667900 0.00000000 1.0
|
[
[
1.9992235,
1.3251011887,
2.5354663113000004
],
[
1.9992234999999998,
5.1856686887,
1.3251011887000004
],
[
1.9992234999999996,
6.3960338113000015,
5.185668688700001
],
[
1.9992234999999998,
2.5354663113,
6.3960338113000015
],
[
0,
0,
0
],
[
-2.3639158158836497e-16,
3.8605675,
3.8605675000000006
],
[
3.998447,
1.029389439335,
4.8899569393350015
],
[
3.9984469999999996,
4.8899569393350015,
6.691745560665001
],
[
-1.7335965749048016e-16,
2.8311780606650006,
1.0293894393350005
],
[
3.9984469999999996,
6.691745560665,
2.831178060665001
]
] |
[
[
3.998447,
0,
2.4483426600551687e-16
],
[
-4.727831631767299e-16,
7.721135,
4.727831631767299e-16
],
[
0,
0,
7.721135
]
] |
[
57,
57,
57,
57,
49,
49,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.725749
| 0
| 0.002952
| 127
| 127
|
[
"In",
"La",
"Rh"
] |
mp-23309
|
mp-23309
|
ScCl3
|
# generated using pymatgen
data_ScCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45305550
_cell_length_b 7.45305550
_cell_length_c 7.45305576
_cell_angle_alpha 51.64808660
_cell_angle_beta 51.64808660
_cell_angle_gamma 51.64808562
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCl3
_chemical_formula_sum 'Sc2 Cl6'
_cell_volume 235.20440510
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.33393600 0.33393600 0.33393600 1
Sc Sc1 1 0.66606400 0.66606400 0.66606400 1
Cl Cl2 1 0.44393400 0.70526400 0.07373500 1
Cl Cl3 1 0.70526400 0.07373500 0.44393400 1
Cl Cl4 1 0.92626500 0.55606600 0.29473600 1
Cl Cl5 1 0.29473600 0.92626500 0.55606600 1
Cl Cl6 1 0.55606600 0.29473600 0.92626500 1
Cl Cl7 1 0.07373500 0.44393400 0.70526400 1
|
# generated using pymatgen
data_ScCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49323411
_cell_length_b 6.49323411
_cell_length_c 19.32475276
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCl3
_chemical_formula_sum 'Sc6 Cl18'
_cell_volume 705.61320660
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.33333333 0.66666667 0.33273067 1.0
Sc Sc1 1 0.33333333 0.66666667 0.00060267 1.0
Sc Sc2 1 0.00000000 0.00000000 0.66606400 1.0
Sc Sc3 1 0.00000000 0.00000000 0.33393600 1.0
Sc Sc4 1 0.66666667 0.33333333 0.99939733 1.0
Sc Sc5 1 0.66666667 0.33333333 0.66726933 1.0
Cl Cl6 1 0.66724267 0.70295633 0.25902233 1.0
Cl Cl7 1 0.29704367 0.96428633 0.25902233 1.0
Cl Cl8 1 0.63095300 0.00057600 0.07431100 1.0
Cl Cl9 1 0.36962300 0.36904700 0.07431100 1.0
Cl Cl10 1 0.99942400 0.63037700 0.07431100 1.0
Cl Cl11 1 0.03571367 0.33275733 0.25902233 1.0
Cl Cl12 1 0.33390933 0.03628967 0.59235567 1.0
Cl Cl13 1 0.96371033 0.29761967 0.59235567 1.0
Cl Cl14 1 0.29761967 0.33390933 0.40764433 1.0
Cl Cl15 1 0.03628967 0.70238033 0.40764433 1.0
Cl Cl16 1 0.66609067 0.96371033 0.40764433 1.0
Cl Cl17 1 0.70238033 0.66609067 0.59235567 1.0
Cl Cl18 1 0.00057600 0.36962300 0.92568900 1.0
Cl Cl19 1 0.63037700 0.63095300 0.92568900 1.0
Cl Cl20 1 0.96428633 0.66724267 0.74097767 1.0
Cl Cl21 1 0.70295633 0.03571367 0.74097767 1.0
Cl Cl22 1 0.33275733 0.29704367 0.74097767 1.0
Cl Cl23 1 0.36904700 0.99942400 0.92568900 1.0
|
[
[
2.699131672683412,
1.8030389251236478,
9.328663671991778
],
[
5.3836496766871615,
3.5963158168737634,
3.7814133040671627
],
[
5.11564150557531,
2.3969571480338785,
9.042042413982172
],
[
2.009337713382964,
3.8079705227600624,
7.994930615400271
],
[
5.323060524399043,
5.001233320096231,
5.854321037855015
],
[
6.0734436359876085,
1.5913842192373489,
5.115146360658672
],
[
2.967139843795264,
3.0023975939635323,
4.06803456207677
],
[
2.7597208249715295,
0.3981214219011789,
7.255755938203928
]
] |
[
[
5.84479413011837,
0,
2.828510608029471
],
[
2.237987219252204,
5.399354741997412,
2.828510608029471
],
[
0,
0,
7.45305576
]
] |
[
21,
21,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.578582
| 3.8786
| 0
| 148
| 148
|
[
"Sc",
"Cl"
] |
mp-972649
|
mp-972649
|
SmHoRu2
|
# generated using pymatgen
data_SmHoRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85056160
_cell_length_b 4.85056160
_cell_length_c 4.85056160
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmHoRu2
_chemical_formula_sum 'Sm1 Ho1 Ru2'
_cell_volume 80.69768481
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Ho Ho1 1 0.50000000 0.50000000 0.50000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_SmHoRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85973000
_cell_length_b 6.85973000
_cell_length_c 6.85973000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmHoRu2
_chemical_formula_sum 'Sm4 Ho4 Ru8'
_cell_volume 322.79073920
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm2 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm3 1 0.50000000 0.50000000 0.00000000 1.0
Ho Ho4 1 0.00000000 0.50000000 0.00000000 1.0
Ho Ho5 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho6 1 0.50000000 0.50000000 0.50000000 1.0
Ho Ho7 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.8004730454808606,
1.9802334809896591,
4.850561599999999
],
[
4.200709568221291,
2.9703502214844892,
7.275842399999999
],
[
1.4002365227404305,
0.9901167404948298,
2.425280799999999
]
] |
[
[
4.200709568221292,
0,
2.4252808000000003
],
[
1.4002365227404296,
3.960466961979319,
2.4252808
],
[
0,
0,
4.850561599999999
]
] |
[
62,
67,
44,
44
] |
[
1,
1,
1
] | -0.254211
| 0
| 0.066389
| 225
| 225
|
[
"Ho",
"Ru",
"Sm"
] |
mp-12986
|
mp-12986
|
PrB2Pt2C
|
# generated using pymatgen
data_PrB2Pt2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05826140
_cell_length_b 6.05826140
_cell_length_c 6.05826140
_cell_angle_alpha 142.70394922
_cell_angle_beta 142.70394922
_cell_angle_gamma 53.76983055
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrB2Pt2C
_chemical_formula_sum 'Pr1 B2 Pt2 C1'
_cell_volume 81.10716172
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
B B1 1 0.63734700 0.63734700 0.00000000 1
B B2 1 0.36265300 0.36265300 0.00000000 1
Pt Pt3 1 0.75000000 0.25000000 0.50000000 1
Pt Pt4 1 0.25000000 0.75000000 0.50000000 1
C C5 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_PrB2Pt2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87430200
_cell_length_b 3.87430200
_cell_length_c 10.80692800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrB2Pt2C
_chemical_formula_sum 'Pr2 B4 Pt4 C2'
_cell_volume 162.21432343
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr1 1 0.50000000 0.50000000 0.50000000 1.0
B B2 1 0.50000000 0.50000000 0.86265300 1.0
B B3 1 0.00000000 0.00000000 0.63734700 1.0
B B4 1 0.00000000 0.00000000 0.36265300 1.0
B B5 1 0.50000000 0.50000000 0.13734700 1.0
Pt Pt6 1 0.50000000 0.00000000 0.75000000 1.0
Pt Pt7 1 0.00000000 0.50000000 0.75000000 1.0
Pt Pt8 1 0.00000000 0.50000000 0.25000000 1.0
Pt Pt9 1 0.50000000 0.00000000 0.25000000 1.0
C C10 1 0.50000000 0.50000000 0.00000000 1.0
C C11 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.073186508804806,
2.3244174110188784,
0.08504898353258895
],
[
1.1796514410165724,
1.3226028323005041,
3.4955682548427216
],
[
2.648661464401844,
0.9117550608298456,
1.790308619163991
],
[
0.6041764854195347,
2.735265182489537,
1.7903086192113196
],
[
1.6264189749106892,
1.8235101216596912,
-1.2388220808123447
]
] |
[
[
3.670903953892998,
0,
-1.2388220808596735
],
[
-0.4180660040716197,
3.6470202433193823,
-1.2388220807650157
],
[
0,
0,
6.0582614
]
] |
[
59,
5,
5,
78,
78,
6
] |
[
1,
1,
1
] | -0.607332
| 0
| 0.029835
| 139
| 139
|
[
"B",
"C",
"Pr",
"Pt"
] |
mp-976322
|
mp-976322
|
Li3Pt
|
# generated using pymatgen
data_Li3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57913988
_cell_length_b 4.57913988
_cell_length_c 4.57913988
_cell_angle_alpha 129.19664734
_cell_angle_beta 129.19664734
_cell_angle_gamma 74.69436505
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Pt
_chemical_formula_sum 'Li3 Pt1'
_cell_volume 56.18255776
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.50000000 1
Li Li1 1 0.25000000 0.75000000 0.50000000 1
Li Li2 1 0.50000000 0.50000000 0.00000000 1
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Li3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92855000
_cell_length_b 3.92855000
_cell_length_c 7.28059599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Pt
_chemical_formula_sum 'Li6 Pt2'
_cell_volume 112.36511518
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.00000000 0.75000000 1.0
Li Li1 1 0.00000000 0.50000000 0.75000000 1.0
Li Li2 1 0.50000000 0.50000000 0.00000000 1.0
Li Li3 1 0.00000000 0.50000000 0.25000000 1.0
Li Li4 1 0.50000000 0.00000000 0.25000000 1.0
Li Li5 1 0.00000000 0.00000000 0.50000000 1.0
Pt Pt6 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.461498727609924,
0.8643355484223937,
0.6043729949648549
],
[
0.28699906713317697,
2.5930066452671814,
0.6043729951556807
],
[
1.3742488973715508,
1.7286710968447874,
-1.685196944939732
],
[
0,
0,
0
]
] |
[
[
3.548748557848298,
0,
-1.685196945130558
],
[
-0.8002507631051967,
3.457342193689575,
-1.6851969447489061
],
[
0,
0,
4.57913988
]
] |
[
3,
3,
3,
78
] |
[
1,
1,
1
] | -0.413681
| 0
| 0.004037
| 139
| 139
|
[
"Li",
"Pt"
] |
mp-1070264
|
mp-1070264
|
La2Ni2I
|
# generated using pymatgen
data_La2Ni2I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16257415
_cell_length_b 4.16257415
_cell_length_c 8.91793300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000235
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Ni2I
_chemical_formula_sum 'La2 Ni2 I1'
_cell_volume 133.81931176
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.21048500 1
La La1 1 0.00000000 0.00000000 0.78951500 1
Ni Ni2 1 0.33333300 0.66666700 0.00000000 1
Ni Ni3 1 0.66666700 0.33333300 0.00000000 1
I I4 1 0.66666700 0.33333300 0.50000000 1
|
# generated using pymatgen
data_La2Ni2I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16257415
_cell_length_b 4.16257415
_cell_length_c 8.91793300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Ni2I
_chemical_formula_sum 'La2 Ni2 I1'
_cell_volume 133.81931506
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.21048500 1.0
La La1 1 0.00000000 0.00000000 0.78951500 1.0
Ni Ni2 1 0.33333333 0.66666667 0.00000000 1.0
Ni Ni3 1 0.66666667 0.33333333 0.00000000 1.0
I I4 1 0.66666667 0.33333333 0.50000000 1.0
|
[
[
0,
0,
7.040841872494999
],
[
0,
0,
1.8770911275050002
],
[
2.081287001072188,
1.2016316672395524,
8.710688825997564e-16
],
[
6.799842162880559e-17,
2.4032633344791052,
5.629765190251537e-16
],
[
6.799842162880559e-17,
2.4032633344791052,
4.458966500000001
]
] |
[
[
4.162574002144376,
0,
1.1791612461743593e-15
],
[
-2.081287001072188,
3.6048950017186576,
2.5488415545055076e-16
],
[
0,
0,
8.917933
]
] |
[
57,
57,
28,
28,
53
] |
[
1,
1,
1
] | -0.806966
| 0
| 0
| 187
| 187
|
[
"I",
"La",
"Ni"
] |
mvc-13940
|
mvc-13940
|
MgMoF6
|
# generated using pymatgen
data_MgMoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61845607
_cell_length_b 5.61845607
_cell_length_c 5.61845595
_cell_angle_alpha 57.42050802
_cell_angle_beta 57.42050802
_cell_angle_gamma 57.42051815
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMoF6
_chemical_formula_sum 'Mg1 Mo1 F6'
_cell_volume 117.96780145
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.50000000 1
Mo Mo1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.66250500 0.83812500 0.24582900 1
F F3 1 0.83812500 0.24582900 0.66250500 1
F F4 1 0.75417100 0.33749500 0.16187500 1
F F5 1 0.16187500 0.75417100 0.33749500 1
F F6 1 0.33749500 0.16187500 0.75417100 1
F F7 1 0.24582900 0.66250500 0.83812500 1
|
# generated using pymatgen
data_MgMoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39799353
_cell_length_b 5.39799353
_cell_length_c 14.02456544
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMoF6
_chemical_formula_sum 'Mg3 Mo3 F18'
_cell_volume 353.90342451
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.33333333 0.66666667 0.16666667 1.0
Mg Mg1 1 1.00000000 0.00000000 0.50000000 1.0
Mg Mg2 1 0.66666667 0.33333333 0.83333333 1.0
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo4 1 0.66666667 0.33333333 0.33333333 1.0
Mo Mo5 1 0.33333333 0.66666667 0.66666667 1.0
F F6 1 0.41368533 0.00299067 0.24881967 1.0
F F7 1 0.58930533 0.58631467 0.24881967 1.0
F F8 1 0.66965733 0.92263867 0.08451367 1.0
F F9 1 0.07736133 0.74701867 0.08451367 1.0
F F10 1 0.25298133 0.33034267 0.08451367 1.0
F F11 1 0.99700933 0.41069467 0.24881967 1.0
F F12 1 0.08035200 0.33632400 0.58215300 1.0
F F13 1 0.25597200 0.91964800 0.58215300 1.0
F F14 1 0.33632400 0.25597200 0.41784700 1.0
F F15 1 0.74402800 0.08035200 0.41784700 1.0
F F16 1 0.91964800 0.66367600 0.41784700 1.0
F F17 1 0.66367600 0.74402800 0.58215300 1.0
F F18 1 0.74701867 0.66965733 0.91548633 1.0
F F19 1 0.92263867 0.25298133 0.91548633 1.0
F F20 1 0.00299067 0.58930533 0.75118033 1.0
F F21 1 0.41069467 0.41368533 0.75118033 1.0
F F22 1 0.58631467 0.99700933 0.75118033 1.0
F F23 1 0.33034267 0.07736133 0.91548633 1.0
|
[
[
3.1957035256423487,
2.2174547981175112,
5.402318326760037
],
[
0,
0,
0
],
[
5.0657883033991915,
2.938149782053683,
5.315778114580614
],
[
2.5526526044436952,
3.717008605344478,
4.235299599170649
],
[
2.8475175917479625,
3.344680205102163,
7.024735581925523
],
[
3.8387544468410026,
0.717900990890544,
6.5693370543494245
],
[
1.3256187478855062,
1.4967598141813387,
5.488858538939461
],
[
3.5438894595367345,
1.0902293911328595,
3.779901071594551
]
] |
[
[
4.734364963488344,
0,
2.5930903517600363
],
[
1.6570420877963536,
4.434909596235022,
2.5930903517600363
],
[
0,
0,
5.61845595
]
] |
[
12,
42,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.179793
| 2.4449
| 0
| 148
| 148
|
[
"F",
"Mg",
"Mo"
] |
mp-1207785
|
mp-1207785
|
Y3Ir
|
# generated using pymatgen
data_Y3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43188900
_cell_length_b 7.28632600
_cell_length_c 9.27204500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Ir
_chemical_formula_sum 'Y12 Ir4'
_cell_volume 434.53290586
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.63137600 0.03618300 0.25000000 1
Y Y1 1 0.36862400 0.96381700 0.75000000 1
Y Y2 1 0.13137600 0.46381700 0.75000000 1
Y Y3 1 0.86862400 0.53618300 0.25000000 1
Y Y4 1 0.17221100 0.17711700 0.06341000 1
Y Y5 1 0.82778900 0.82288300 0.93659000 1
Y Y6 1 0.67221100 0.32288300 0.93659000 1
Y Y7 1 0.82778900 0.82288300 0.56341000 1
Y Y8 1 0.32778900 0.67711700 0.06341000 1
Y Y9 1 0.17221100 0.17711700 0.43659000 1
Y Y10 1 0.32778900 0.67711700 0.43659000 1
Y Y11 1 0.67221100 0.32288300 0.56341000 1
Ir Ir12 1 0.45685400 0.38331400 0.25000000 1
Ir Ir13 1 0.54314600 0.61668600 0.75000000 1
Ir Ir14 1 0.95685400 0.11668600 0.75000000 1
Ir Ir15 1 0.04314600 0.88331400 0.25000000 1
|
# generated using pymatgen
data_Y3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43188900
_cell_length_b 7.28632600
_cell_length_c 9.27204500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Ir
_chemical_formula_sum 'Y12 Ir4'
_cell_volume 434.53290586
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.63137600 0.03618300 0.25000000 1.0
Y Y1 1 0.36862400 0.96381700 0.75000000 1.0
Y Y2 1 0.13137600 0.46381700 0.75000000 1.0
Y Y3 1 0.86862400 0.53618300 0.25000000 1.0
Y Y4 1 0.17221100 0.17711700 0.06341000 1.0
Y Y5 1 0.82778900 0.82288300 0.93659000 1.0
Y Y6 1 0.67221100 0.32288300 0.93659000 1.0
Y Y7 1 0.82778900 0.82288300 0.56341000 1.0
Y Y8 1 0.32778900 0.67711700 0.06341000 1.0
Y Y9 1 0.17221100 0.17711700 0.43659000 1.0
Y Y10 1 0.32778900 0.67711700 0.43659000 1.0
Y Y11 1 0.67221100 0.32288300 0.56341000 1.0
Ir Ir12 1 0.45685400 0.38331400 0.25000000 1.0
Ir Ir13 1 0.54314600 0.61668600 0.75000000 1.0
Ir Ir14 1 0.95685400 0.11668600 0.75000000 1.0
Ir Ir15 1 0.04314600 0.88331400 0.25000000 1.0
|
[
[
4.060940349264,
0.263641133658,
2.3180112500000005
],
[
2.3709486507359996,
7.022684866342,
6.954033750000001
],
[
0.8449958492639997,
3.379521866342,
6.954033750000001
],
[
5.586893150736,
3.9068041336579995,
2.3180112500000005
],
[
1.107642036579,
1.290532202142,
0.5879403734500002
],
[
5.324246963421,
5.995793797858,
8.68410462655
],
[
4.323586536579,
2.3526307978579997,
8.68410462655
],
[
5.324246963421,
5.995793797858,
5.2239628734500005
],
[
2.1083024634209995,
4.933695202141999,
0.5879403734500004
],
[
1.107642036579,
1.290532202142,
4.04808212655
],
[
2.1083024634209995,
4.933695202141999,
4.048082126550001
],
[
4.323586536579,
2.3526307978579997,
5.2239628734500005
],
[
2.938434217206,
2.792950764364,
2.3180112500000005
],
[
3.4934547827939997,
4.493375235636,
6.954033750000001
],
[
6.154378717206,
0.850212235636,
6.954033750000001
],
[
0.2775102827939996,
6.436113764364,
2.3180112500000005
]
] |
[
[
6.431889,
0,
3.938396138160535e-16
],
[
-4.461587906722069e-16,
7.286326,
4.461587906722069e-16
],
[
0,
0,
9.272045
]
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.568821
| 0
| 0
| 62
| 62
|
[
"Ir",
"Y"
] |
mp-1095615
|
mp-1095615
|
CeAsS
|
# generated using pymatgen
data_CeAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93946900
_cell_length_b 3.94304400
_cell_length_c 16.98916300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAsS
_chemical_formula_sum 'Ce4 As4 S4'
_cell_volume 263.90115673
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.23138500 0.25000000 0.85478100 1
Ce Ce1 1 0.26861500 0.25000000 0.35478100 1
Ce Ce2 1 0.76861500 0.75000000 0.14521900 1
Ce Ce3 1 0.73138500 0.75000000 0.64521900 1
As As4 1 0.23113100 0.75000000 0.50060600 1
As As5 1 0.26886900 0.75000000 0.00060600 1
As As6 1 0.76886900 0.25000000 0.49939400 1
As As7 1 0.73113100 0.25000000 0.99939400 1
S S8 1 0.23124000 0.25000000 0.68361700 1
S S9 1 0.26876000 0.25000000 0.18361700 1
S S10 1 0.76876000 0.75000000 0.31638300 1
S S11 1 0.73124000 0.75000000 0.81638300 1
|
# generated using pymatgen
data_CeAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93946900
_cell_length_b 3.94304400
_cell_length_c 16.98916300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAsS
_chemical_formula_sum 'Ce4 As4 S4'
_cell_volume 263.90115673
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.23138500 0.25000000 0.14521900 1.0
Ce Ce1 1 0.26861500 0.25000000 0.64521900 1.0
Ce Ce2 1 0.76861500 0.75000000 0.85478100 1.0
Ce Ce3 1 0.73138500 0.75000000 0.35478100 1.0
As As4 1 0.23113100 0.75000000 0.49939400 1.0
As As5 1 0.26886900 0.75000000 0.99939400 1.0
As As6 1 0.76886900 0.25000000 0.50060600 1.0
As As7 1 0.73113100 0.25000000 0.00060600 1.0
S S8 1 0.23124000 0.25000000 0.31638300 1.0
S S9 1 0.26876000 0.25000000 0.81638300 1.0
S S10 1 0.76876000 0.75000000 0.68361700 1.0
S S11 1 0.73124000 0.75000000 0.18361700 1.0
|
[
[
0.9115340345649999,
0.985761,
14.522013738303002
],
[
1.058200465435,
0.985761,
6.027432238303001
],
[
3.027934965435,
2.957283,
2.4671492616970006
],
[
2.8812685345649998,
2.957283,
10.961730761697002
],
[
0.9105334094389997,
2.957283,
8.504876932778
],
[
1.0592010905609999,
2.957283,
0.010295432778000246
],
[
3.028935590561,
0.985761,
8.484286067222001
],
[
2.880267909439,
0.985761,
16.978867567222
],
[
0.9109628115599999,
0.985761,
11.614080642571002
],
[
1.05877168844,
0.985761,
3.1194991425710006
],
[
3.0285061884399997,
2.957283,
5.375082357429001
],
[
2.88069731156,
2.957283,
13.869663857429002
]
] |
[
[
3.939469,
0,
2.412229050595112e-16
],
[
-2.414418106748588e-16,
3.943044,
2.414418106748588e-16
],
[
0,
0,
16.989163
]
] |
[
58,
58,
58,
58,
33,
33,
33,
33,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.721714
| 0
| 0.033729
| 62
| 62
|
[
"As",
"Ce",
"S"
] |
mp-9923
|
mp-9923
|
VP2
|
# generated using pymatgen
data_VP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50421185
_cell_length_b 4.50421185
_cell_length_c 7.17335127
_cell_angle_alpha 62.77034468
_cell_angle_beta 62.77034468
_cell_angle_gamma 40.34827511
_symmetry_Int_Tables_number 1
_chemical_formula_structural VP2
_chemical_formula_sum 'V2 P4'
_cell_volume 82.26956099
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.15635300 0.15635300 0.30197100 1
V V1 1 0.84364700 0.84364700 0.69802900 1
P P2 1 0.85760700 0.85760700 0.02985500 1
P P3 1 0.14239300 0.14239300 0.97014500 1
P P4 1 0.60033700 0.60033700 0.59888700 1
P P5 1 0.39966300 0.39966300 0.40111300 1
|
# generated using pymatgen
data_VP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45574600
_cell_length_b 3.10677600
_cell_length_c 7.17335127
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.17408377
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VP2
_chemical_formula_sum 'V4 P8'
_cell_volume 164.53912197
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.84364700 0.00000000 0.30197100 1.0
V V1 1 0.15635300 0.00000000 0.69802900 1.0
V V2 1 0.34364700 0.50000000 0.30197100 1.0
V V3 1 0.65635300 0.50000000 0.69802900 1.0
P P4 1 0.64239300 0.50000000 0.02985500 1.0
P P5 1 0.35760700 0.50000000 0.97014500 1.0
P P6 1 0.89966300 0.50000000 0.59888700 1.0
P P7 1 0.10033700 0.50000000 0.40111300 1.0
P P8 1 0.14239300 0.00000000 0.02985500 1.0
P P9 1 0.85760700 0.00000000 0.97014500 1.0
P P10 1 0.39966300 0.00000000 0.59888700 1.0
P P11 1 0.60033700 0.00000000 0.40111300 1.0
|
[
[
1.0076574980911421,
1.6181100572625118,
2.4038729900337867
],
[
3.3999886448248766,
2.581250108786521,
5.681144383152241
],
[
2.9416755195071853,
1.070547086491046,
1.047240661587407
],
[
1.4659706234088334,
3.1288130795579865,
7.03777671159862
],
[
2.089794806023182,
0.8417155523227031,
4.505399632210677
],
[
2.3178513368928373,
3.3576446137263316,
3.57961774097535
]
] |
[
[
3.016595783882985,
0,
0.7431063148042371
],
[
1.3910503590330339,
4.199360166049033,
0.8475125274089695
],
[
0,
0,
6.494398530972821
]
] |
[
23,
23,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.611338
| 0
| 0
| 12
| 12
|
[
"V",
"P"
] |
mp-16179
|
mp-16179
|
SrCu2GeSe4
|
# generated using pymatgen
data_SrCu2GeSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35397519
_cell_length_b 6.35397519
_cell_length_c 10.89029700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 117.21154186
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCu2GeSe4
_chemical_formula_sum 'Sr2 Cu4 Ge2 Se8'
_cell_volume 391.01273384
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.01256800 0.01256800 0.50000000 1
Sr Sr1 1 0.01256800 0.01256800 0.00000000 1
Cu Cu2 1 0.63153300 0.19129100 0.62982200 1
Cu Cu3 1 0.19129100 0.63153300 0.37017800 1
Cu Cu4 1 0.19129100 0.63153300 0.12982200 1
Cu Cu5 1 0.63153300 0.19129100 0.87017800 1
Ge Ge6 1 0.26364100 0.55858000 0.75000000 1
Ge Ge7 1 0.55858000 0.26364100 0.25000000 1
Se Se8 1 0.30240700 0.19725500 0.75000000 1
Se Se9 1 0.19725500 0.30240700 0.25000000 1
Se Se10 1 0.01073600 0.52070100 0.57583300 1
Se Se11 1 0.52070100 0.01073600 0.42416700 1
Se Se12 1 0.01073600 0.52070100 0.92416700 1
Se Se13 1 0.52070100 0.01073600 0.07583300 1
Se Se14 1 0.87358900 0.66427400 0.25000000 1
Se Se15 1 0.66427400 0.87358900 0.75000000 1
|
# generated using pymatgen
data_SrCu2GeSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61987200
_cell_length_b 10.84754800
_cell_length_c 10.89029700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCu2GeSe4
_chemical_formula_sum 'Sr4 Cu8 Ge4 Se16'
_cell_volume 782.02546742
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.01256800 0.00000000 0.50000000 1.0
Sr Sr1 1 0.01256800 0.00000000 0.00000000 1.0
Sr Sr2 1 0.51256800 0.50000000 0.50000000 1.0
Sr Sr3 1 0.51256800 0.50000000 0.00000000 1.0
Cu Cu4 1 0.41141200 0.22012100 0.62982200 1.0
Cu Cu5 1 0.41141200 0.77987900 0.37017800 1.0
Cu Cu6 1 0.41141200 0.77987900 0.12982200 1.0
Cu Cu7 1 0.41141200 0.22012100 0.87017800 1.0
Cu Cu8 1 0.91141200 0.72012100 0.62982200 1.0
Cu Cu9 1 0.91141200 0.27987900 0.37017800 1.0
Cu Cu10 1 0.91141200 0.27987900 0.12982200 1.0
Cu Cu11 1 0.91141200 0.72012100 0.87017800 1.0
Ge Ge12 1 0.41111050 0.85253050 0.75000000 1.0
Ge Ge13 1 0.41111050 0.14746950 0.25000000 1.0
Ge Ge14 1 0.91111050 0.35253050 0.75000000 1.0
Ge Ge15 1 0.91111050 0.64746950 0.25000000 1.0
Se Se16 1 0.24983100 0.05257600 0.75000000 1.0
Se Se17 1 0.24983100 0.94742400 0.25000000 1.0
Se Se18 1 0.26571850 0.74501750 0.57583300 1.0
Se Se19 1 0.26571850 0.25498250 0.42416700 1.0
Se Se20 1 0.26571850 0.74501750 0.92416700 1.0
Se Se21 1 0.26571850 0.25498250 0.07583300 1.0
Se Se22 1 0.76893150 0.10465750 0.25000000 1.0
Se Se23 1 0.76893150 0.89534250 0.75000000 1.0
Se Se24 1 0.74983100 0.55257600 0.75000000 1.0
Se Se25 1 0.74983100 0.44742400 0.25000000 1.0
Se Se26 1 0.76571850 0.24501750 0.57583300 1.0
Se Se27 1 0.76571850 0.75498250 0.42416700 1.0
Se Se28 1 0.76571850 0.24501750 0.92416700 1.0
Se Se29 1 0.76571850 0.75498250 0.07583300 1.0
Se Se30 1 0.26893150 0.60465750 0.25000000 1.0
Se Se31 1 0.26893150 0.39534250 0.75000000 1.0
|
[
[
0.04334009368013744,
0.07101855542652466,
5.4451485
],
[
0.04334009368013744,
0.07101855542652466,
9.779632575441403e-18
],
[
-0.6194780742005123,
3.5686315534834017,
4.031348362866001
],
[
3.4569438000332147,
1.0809365440877887,
6.858948637134
],
[
3.4569438000332147,
1.0809365440877887,
9.476496862866
],
[
-0.6194780742005123,
3.5686315534834017,
1.4138001371340003
],
[
2.7831873512881957,
1.489767900318618,
2.722574249999999
],
[
0.05219896043811548,
3.1563927983886173,
8.167722750000001
],
[
0.374701596296082,
1.7088246571347105,
2.722574249999999
],
[
1.3483567971161419,
1.114637583597957,
8.167722750000001
],
[
3.2773274948267486,
0.060666391713810455,
4.619304607599
],
[
-1.4446946681963224,
2.942348251841726,
6.270992392400999
],
[
3.2773274948267486,
0.060666391713810455,
0.8258438924010006
],
[
-1.4446946681963224,
2.942348251841726,
10.064453107599
],
[
1.6825438684916552,
4.936428136258931,
8.167722750000001
],
[
3.6206966222162706,
3.7536425753818623,
2.7225742500000005
]
] |
[
[
6.35397519,
0,
3.8906876891475977e-16
],
[
-2.905527252369714,
5.6507443846693715,
3.8906876891475977e-16
],
[
0,
0,
10.890297
]
] |
[
38,
38,
29,
29,
29,
29,
32,
32,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.928889
| 0.592
| 0.006508
| 40
| 40
|
[
"Cu",
"Ge",
"Se",
"Sr"
] |
mp-1206784
|
mp-1206784
|
Tb2CdNi2
|
# generated using pymatgen
data_Tb2CdNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34118000
_cell_length_b 7.34118000
_cell_length_c 3.68989200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2CdNi2
_chemical_formula_sum 'Tb4 Cd2 Ni4'
_cell_volume 198.85906836
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.67932400 0.17932400 0.50000000 1
Tb Tb1 1 0.32067600 0.82067600 0.50000000 1
Tb Tb2 1 0.17932400 0.32067600 0.50000000 1
Tb Tb3 1 0.82067600 0.67932400 0.50000000 1
Cd Cd4 1 0.00000000 0.00000000 0.00000000 1
Cd Cd5 1 0.50000000 0.50000000 0.00000000 1
Ni Ni6 1 0.11569600 0.61569600 0.00000000 1
Ni Ni7 1 0.88430400 0.38430400 0.00000000 1
Ni Ni8 1 0.61569600 0.88430400 0.00000000 1
Ni Ni9 1 0.38430400 0.11569600 0.00000000 1
|
# generated using pymatgen
data_Tb2CdNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34118000
_cell_length_b 7.34118000
_cell_length_c 3.68989200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2CdNi2
_chemical_formula_sum 'Tb4 Cd2 Ni4'
_cell_volume 198.85906836
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.17932400 0.67932400 0.50000000 1.0
Tb Tb1 1 0.82067600 0.32067600 0.50000000 1.0
Tb Tb2 1 0.32067600 0.17932400 0.50000000 1.0
Tb Tb3 1 0.67932400 0.82067600 0.50000000 1.0
Cd Cd4 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd5 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni6 1 0.61569600 0.11569600 0.00000000 1.0
Ni Ni7 1 0.38430400 0.88430400 0.00000000 1.0
Ni Ni8 1 0.88430400 0.61569600 0.00000000 1.0
Ni Ni9 1 0.11569600 0.38430400 0.00000000 1.0
|
[
[
1.8449459999999998,
4.98703976232,
1.3164497623200002
],
[
1.8449459999999998,
2.35414023768,
6.024730237679999
],
[
1.844946,
1.3164497623199998,
2.35414023768
],
[
1.8449459999999995,
6.024730237679998,
4.98703976232
],
[
0,
0,
0
],
[
-2.2475881472411404e-16,
3.6705899999999994,
3.67059
],
[
-5.2007391656642205e-17,
0.8493451612799999,
4.51993516128
],
[
3.6898919999999995,
6.491834838719999,
2.82124483872
],
[
3.6898919999999995,
4.51993516128,
6.491834838719999
],
[
-1.7275142306747189e-16,
2.8212448387199998,
0.8493451612799999
]
] |
[
[
3.689892,
0,
2.2594072134997126e-16
],
[
-4.495176294482283e-16,
7.34118,
4.495176294482283e-16
],
[
0,
0,
7.34118
]
] |
[
65,
65,
65,
65,
48,
48,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.427282
| 0
| 0.001935
| 127
| 127
|
[
"Cd",
"Ni",
"Tb"
] |
mp-612520
|
mp-612520
|
UI4
|
# generated using pymatgen
data_UI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.60904520
_cell_length_b 9.60904520
_cell_length_c 8.17908172
_cell_angle_alpha 87.20068934
_cell_angle_beta 87.20068934
_cell_angle_gamma 117.68682333
_symmetry_Int_Tables_number 1
_chemical_formula_structural UI4
_chemical_formula_sum 'U2 I8'
_cell_volume 665.74866861
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.08036100 0.91963900 0.75000000 1
U U1 1 0.91963900 0.08036100 0.25000000 1
I I2 1 0.99237400 0.40606600 0.27124700 1
I I3 1 0.40606600 0.99237400 0.77124700 1
I I4 1 0.16000500 0.21800200 0.94298300 1
I I5 1 0.83999500 0.78199800 0.05701700 1
I I6 1 0.21800200 0.16000500 0.44298300 1
I I7 1 0.00762600 0.59393400 0.72875300 1
I I8 1 0.78199800 0.83999500 0.55701700 1
I I9 1 0.59393400 0.00762600 0.22875300 1
|
# generated using pymatgen
data_UI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.94303200
_cell_length_b 16.44600600
_cell_length_c 8.17908172
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.41647533
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UI4
_chemical_formula_sum 'U4 I16'
_cell_volume 1331.49733646
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.50000000 0.41963900 0.75000000 1.0
U U1 1 0.50000000 0.58036100 0.25000000 1.0
U U2 1 0.00000000 0.91963900 0.75000000 1.0
U U3 1 0.00000000 0.08036100 0.25000000 1.0
I I4 1 0.30078000 0.70684600 0.27124700 1.0
I I5 1 0.30078000 0.29315400 0.77124700 1.0
I I6 1 0.81099650 0.02899850 0.94298300 1.0
I I7 1 0.18900350 0.97100150 0.05701700 1.0
I I8 1 0.81099650 0.97100150 0.44298300 1.0
I I9 1 0.69922000 0.29315400 0.72875300 1.0
I I10 1 0.18900350 0.02899850 0.55701700 1.0
I I11 1 0.69922000 0.70684600 0.22875300 1.0
I I12 1 0.80078000 0.20684600 0.27124700 1.0
I I13 1 0.80078000 0.79315400 0.77124700 1.0
I I14 1 0.31099650 0.52899850 0.94298300 1.0
I I15 1 0.68900350 0.47100150 0.05701700 1.0
I I16 1 0.31099650 0.47100150 0.44298300 1.0
I I17 1 0.19922000 0.79315400 0.72875300 1.0
I I18 1 0.68900350 0.52899850 0.55701700 1.0
I I19 1 0.19922000 0.20684600 0.22875300 1.0
|
[
[
1.409478317113921,
7.799404512389232,
-3.433610742808217
],
[
6.071690723663224,
0.6815369357107639,
8.178476449922583
],
[
5.673982339844461,
3.4438219700641737,
7.431692043600961
],
[
1.1858519434245554,
8.416265788616787,
-0.6201518520512999
],
[
0.3157715390360695,
1.8488621975686954,
0.5413995511928489
],
[
7.165397501741077,
6.6320792505313015,
4.203466155921516
],
[
4.440343249234396,
1.3569930364032399,
1.1579123936654463
],
[
1.807186700932686,
5.037119478035824,
-2.686826336486596
],
[
3.0408257915427486,
7.123948411696758,
3.5869533134489173
],
[
6.295317097352591,
0.06467565948321058,
5.365017559165664
]
] |
[
[
8.169321826203868,
0,
-0.39944797201542465
],
[
-0.6881527854267221,
8.480941448099998,
-4.464731520870212
],
[
0,
0,
9.609045200000002
]
] |
[
92,
92,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.099865
| 0.167
| 0.050144
| 15
| 15
|
[
"I",
"U"
] |
mp-22487
|
mp-22487
|
EuScO3
|
# generated using pymatgen
data_EuScO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60066800
_cell_length_b 5.81582500
_cell_length_c 8.02309500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuScO3
_chemical_formula_sum 'Eu4 Sc4 O12'
_cell_volume 261.33230177
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.98551500 0.05552300 0.75000000 1
Eu Eu1 1 0.48551500 0.44447700 0.25000000 1
Eu Eu2 1 0.51448500 0.55552300 0.75000000 1
Eu Eu3 1 0.01448500 0.94447700 0.25000000 1
Sc Sc4 1 0.00000000 0.50000000 0.50000000 1
Sc Sc5 1 0.50000000 0.00000000 0.50000000 1
Sc Sc6 1 0.50000000 0.00000000 0.00000000 1
Sc Sc7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.69635500 0.30205300 0.55964000 1
O O9 1 0.19635500 0.19794700 0.44036000 1
O O10 1 0.80364500 0.80205300 0.94036000 1
O O11 1 0.30364500 0.69794700 0.05964000 1
O O12 1 0.30364500 0.69794700 0.44036000 1
O O13 1 0.80364500 0.80205300 0.55964000 1
O O14 1 0.19635500 0.19794700 0.05964000 1
O O15 1 0.69635500 0.30205300 0.94036000 1
O O16 1 0.88650100 0.54630900 0.25000000 1
O O17 1 0.38650100 0.95369100 0.75000000 1
O O18 1 0.61349900 0.04630900 0.25000000 1
O O19 1 0.11349900 0.45369100 0.75000000 1
|
# generated using pymatgen
data_EuScO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60066800
_cell_length_b 5.81582500
_cell_length_c 8.02309500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuScO3
_chemical_formula_sum 'Eu4 Sc4 O12'
_cell_volume 261.33230177
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.98551500 0.05552300 0.75000000 1.0
Eu Eu1 1 0.48551500 0.44447700 0.25000000 1.0
Eu Eu2 1 0.51448500 0.55552300 0.75000000 1.0
Eu Eu3 1 0.01448500 0.94447700 0.25000000 1.0
Sc Sc4 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc5 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc6 1 0.50000000 0.00000000 0.00000000 1.0
Sc Sc7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.69635500 0.30205300 0.55964000 1.0
O O9 1 0.19635500 0.19794700 0.44036000 1.0
O O10 1 0.80364500 0.80205300 0.94036000 1.0
O O11 1 0.30364500 0.69794700 0.05964000 1.0
O O12 1 0.30364500 0.69794700 0.44036000 1.0
O O13 1 0.80364500 0.80205300 0.55964000 1.0
O O14 1 0.19635500 0.19794700 0.05964000 1.0
O O15 1 0.69635500 0.30205300 0.94036000 1.0
O O16 1 0.88650100 0.54630900 0.25000000 1.0
O O17 1 0.38650100 0.95369100 0.75000000 1.0
O O18 1 0.61349900 0.04630900 0.25000000 1.0
O O19 1 0.11349900 0.45369100 0.75000000 1.0
|
[
[
5.51954232402,
0.322912051475,
6.01732125
],
[
2.71920832402,
2.585000448525,
2.0057737500000004
],
[
2.8814596759799995,
3.230824551475,
6.01732125
],
[
0.08112567597999966,
5.492912948525,
2.0057737500000004
],
[
-1.7805828676627889e-16,
2.9079125,
4.0115475
],
[
2.800334,
0,
4.0115475
],
[
2.800334,
0,
1.714710034821752e-16
],
[
-1.7805828676627889e-16,
2.9079125,
1.7805828676627889e-16
],
[
3.9000531651399997,
1.756687388725,
4.490044885800001
],
[
1.09971916514,
1.151225111275,
3.5330501142
],
[
4.50094883486,
4.664599888725,
7.5445976142
],
[
1.7006148348599996,
4.059137611275,
0.47849738580000034
],
[
1.7006148348599996,
4.059137611275,
3.5330501142
],
[
4.50094883486,
4.664599888725,
4.490044885800001
],
[
1.09971916514,
1.151225111275,
0.4784973858000001
],
[
3.9000531651399997,
1.756687388725,
7.5445976142
],
[
4.964997782668,
3.1772375399250006,
2.0057737500000004
],
[
2.1646637826679993,
5.546499960075,
6.01732125
],
[
3.436004217332,
0.269325039925,
2.0057737500000004
],
[
0.6356702173319999,
2.638587460075,
6.01732125
]
] |
[
[
5.600668,
0,
3.429420069643504e-16
],
[
-3.5611657353255777e-16,
5.815825,
3.5611657353255777e-16
],
[
0,
0,
8.023095
]
] |
[
63,
63,
63,
63,
21,
21,
21,
21,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.525159
| 0
| 0.044403
| 62
| 62
|
[
"Eu",
"O",
"Sc"
] |
mvc-11012
|
mvc-11012
|
La2MgTiO6
|
# generated using pymatgen
data_La2MgTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57473913
_cell_length_b 5.57473913
_cell_length_c 5.57473909
_cell_angle_alpha 60.70339756
_cell_angle_beta 60.70339756
_cell_angle_gamma 60.70340327
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2MgTiO6
_chemical_formula_sum 'La2 Mg1 Ti1 O6'
_cell_volume 124.45121160
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.75039400 0.75039400 0.75039400 1
La La1 1 0.24960600 0.24960600 0.24960600 1
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1
Ti Ti3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.75929900 0.31709600 0.17006600 1
O O5 1 0.17006600 0.75929900 0.31709600 1
O O6 1 0.31709600 0.17006600 0.75929900 1
O O7 1 0.24070100 0.68290400 0.82993400 1
O O8 1 0.68290400 0.82993400 0.24070100 1
O O9 1 0.82993400 0.24070100 0.68290400 1
|
# generated using pymatgen
data_La2MgTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63390376
_cell_length_b 5.63390376
_cell_length_c 13.58222494
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2MgTiO6
_chemical_formula_sum 'La6 Mg3 Ti3 O18'
_cell_volume 373.35364660
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.33333333 0.66666667 0.41706067 1.0
La La1 1 0.33333333 0.66666667 0.91627267 1.0
La La2 1 0.00000000 0.00000000 0.75039400 1.0
La La3 1 0.00000000 0.00000000 0.24960600 1.0
La La4 1 0.66666667 0.33333333 0.08372733 1.0
La La5 1 0.66666667 0.33333333 0.58293933 1.0
Mg Mg6 1 0.33333333 0.66666667 0.16666667 1.0
Mg Mg7 1 1.00000000 0.00000000 0.50000000 1.0
Mg Mg8 1 0.66666667 0.33333333 0.83333333 1.0
Ti Ti9 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti10 1 0.66666667 0.33333333 0.33333333 1.0
Ti Ti11 1 0.33333333 0.66666667 0.66666667 1.0
O O12 1 0.67714533 0.91208767 0.08215367 1.0
O O13 1 0.08791233 0.76505767 0.08215367 1.0
O O14 1 0.23494233 0.32285467 0.08215367 1.0
O O15 1 0.98952133 0.42124567 0.25117967 1.0
O O16 1 0.43172433 0.01047867 0.25117967 1.0
O O17 1 0.57875433 0.56827567 0.25117967 1.0
O O18 1 0.34381200 0.24542100 0.41548700 1.0
O O19 1 0.75457900 0.09839100 0.41548700 1.0
O O20 1 0.90160900 0.65618800 0.41548700 1.0
O O21 1 0.65618800 0.75457900 0.58451300 1.0
O O22 1 0.09839100 0.34381200 0.58451300 1.0
O O23 1 0.24542100 0.90160900 0.58451300 1.0
O O24 1 0.01047867 0.57875433 0.74882033 1.0
O O25 1 0.42124567 0.43172433 0.74882033 1.0
O O26 1 0.56827567 0.98952133 0.74882033 1.0
O O27 1 0.32285467 0.08791233 0.91784633 1.0
O O28 1 0.76505767 0.67714533 0.91784633 1.0
O O29 1 0.91208767 0.23494233 0.91784633 1.0
|
[
[
1.6122237454127313,
1.1461451466627786,
2.7532843544398347
],
[
4.846850737623459,
3.4456721440384808,
8.277237165234512
],
[
3.229537241518095,
2.2959086453506297,
5.515260759837172
],
[
0,
0,
0
],
[
3.7045730622789406,
1.1052550136890846,
7.146159477399747
],
[
2.495919386780107,
3.8109052913408594,
6.7275874343145565
],
[
5.125746560849751,
3.135770395089053,
5.46870276337393
],
[
2.75450142075725,
3.486562277012175,
3.8843620422745992
],
[
1.33332792218644,
1.4560468956122072,
5.561818756300417
],
[
3.963155096256084,
0.7809119993604001,
4.302934085359789
]
] |
[
[
4.861720465798845,
0,
2.727891214837173
],
[
1.5973540172373453,
4.591817290701259,
2.727891214837173
],
[
0,
0,
5.57473909
]
] |
[
57,
57,
12,
22,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.674286
| 0
| 0.019931
| 148
| 148
|
[
"La",
"Mg",
"Ti",
"O"
] |
mp-1187
|
mp-1187
|
ThIr2
|
# generated using pymatgen
data_ThIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45579126
_cell_length_b 5.45579126
_cell_length_c 5.45579126
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThIr2
_chemical_formula_sum 'Th2 Ir4'
_cell_volume 114.83076035
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.25000000 0.25000000 0.25000000 1
Th Th1 1 0.00000000 0.00000000 0.00000000 1
Ir Ir2 1 0.62500000 0.62500000 0.62500000 1
Ir Ir3 1 0.12500000 0.62500000 0.62500000 1
Ir Ir4 1 0.62500000 0.12500000 0.62500000 1
Ir Ir5 1 0.62500000 0.62500000 0.12500000 1
|
# generated using pymatgen
data_ThIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71565399
_cell_length_b 7.71565399
_cell_length_c 7.71565399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThIr2
_chemical_formula_sum 'Th8 Ir16'
_cell_volume 459.32304023
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.25000000 0.25000000 0.75000000 1.0
Th Th1 1 0.50000000 0.00000000 0.00000000 1.0
Th Th2 1 0.25000000 0.75000000 0.25000000 1.0
Th Th3 1 0.50000000 0.50000000 0.50000000 1.0
Th Th4 1 0.75000000 0.25000000 0.25000000 1.0
Th Th5 1 0.00000000 0.00000000 0.50000000 1.0
Th Th6 1 0.75000000 0.75000000 0.75000000 1.0
Th Th7 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir8 1 0.12500000 0.12500000 0.12500000 1.0
Ir Ir9 1 0.37500000 0.62500000 0.87500000 1.0
Ir Ir10 1 0.37500000 0.37500000 0.12500000 1.0
Ir Ir11 1 0.12500000 0.87500000 0.87500000 1.0
Ir Ir12 1 0.12500000 0.62500000 0.62500000 1.0
Ir Ir13 1 0.37500000 0.12500000 0.37500000 1.0
Ir Ir14 1 0.37500000 0.87500000 0.62500000 1.0
Ir Ir15 1 0.12500000 0.37500000 0.37500000 1.0
Ir Ir16 1 0.62500000 0.12500000 0.62500000 1.0
Ir Ir17 1 0.87500000 0.62500000 0.37500000 1.0
Ir Ir18 1 0.87500000 0.37500000 0.62500000 1.0
Ir Ir19 1 0.62500000 0.87500000 0.37500000 1.0
Ir Ir20 1 0.62500000 0.62500000 0.12500000 1.0
Ir Ir21 1 0.87500000 0.12500000 0.87500000 1.0
Ir Ir22 1 0.87500000 0.87500000 0.12500000 1.0
Ir Ir23 1 0.62500000 0.37500000 0.87500000 1.0
|
[
[
4.724853828905111,
3.3409761825340274,
8.18368689
],
[
0,
0,
0
],
[
4.72485382890511,
1.6704880912670144,
5.455791260000001
],
[
2.3624269144525547,
1.6704880912670144,
6.819739075
],
[
2.3624269144525547,
1.6704880912670144,
4.091843445
],
[
3.149902552603408,
3.897805546289699,
5.455791260000001
]
] |
[
[
4.724853828905111,
0,
2.7278956300000003
],
[
1.574951276301704,
4.45463491004537,
2.7278956300000003
],
[
0,
0,
5.45579126
]
] |
[
90,
90,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.833276
| 0
| 0
| 227
| 227
|
[
"Th",
"Ir"
] |
mp-1095192
|
mp-1095192
|
TbSb2Pd
|
# generated using pymatgen
data_TbSb2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49493600
_cell_length_b 4.49493600
_cell_length_c 9.48304000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbSb2Pd
_chemical_formula_sum 'Tb2 Sb4 Pd2'
_cell_volume 191.59960415
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.50000000 0.74524300 1
Tb Tb1 1 0.50000000 0.00000000 0.25475700 1
Sb Sb2 1 0.50000000 0.50000000 0.00000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
Sb Sb4 1 0.00000000 0.50000000 0.33860200 1
Sb Sb5 1 0.50000000 0.00000000 0.66139800 1
Pd Pd6 1 0.50000000 0.50000000 0.50000000 1
Pd Pd7 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_TbSb2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49493600
_cell_length_b 4.49493600
_cell_length_c 9.48304000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbSb2Pd
_chemical_formula_sum 'Tb2 Sb4 Pd2'
_cell_volume 191.59960415
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.50000000 0.74524300 1.0
Tb Tb1 1 0.50000000 0.00000000 0.25475700 1.0
Sb Sb2 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb4 1 0.00000000 0.50000000 0.33860200 1.0
Sb Sb5 1 0.50000000 0.00000000 0.66139800 1.0
Pd Pd6 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
-1.376177246193052e-16,
2.247468,
7.06716917872
],
[
2.247468,
0,
2.4158708212800004
],
[
2.247468,
2.247468,
2.752354492386104e-16
],
[
0,
0,
0
],
[
-1.376177246193052e-16,
2.247468,
3.2109763100800004
],
[
2.247468,
0,
6.272063689920001
],
[
2.247468,
2.247468,
4.74152
],
[
0,
0,
4.74152
]
] |
[
[
4.494936,
0,
2.752354492386104e-16
],
[
-2.752354492386104e-16,
4.494936,
2.752354492386104e-16
],
[
0,
0,
9.48304
]
] |
[
65,
65,
51,
51,
51,
51,
46,
46
] |
[
1,
1,
1
] | -0.898827
| 0
| 0
| 129
| 129
|
[
"Pd",
"Sb",
"Tb"
] |
mp-1226545
|
mp-1226545
|
CeSiGePd2
|
# generated using pymatgen
data_CeSiGePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90208469
_cell_length_b 5.90208469
_cell_length_c 5.90208469
_cell_angle_alpha 137.75468432
_cell_angle_beta 137.75468432
_cell_angle_gamma 61.27891930
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSiGePd2
_chemical_formula_sum 'Ce1 Si1 Ge1 Pd2'
_cell_volume 91.88809104
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.99897800 0.99897800 0.00000000 1
Si Si1 1 0.37602000 0.37602000 0.00000000 1
Ge Ge2 1 0.61333700 0.61333700 0.00000000 1
Pd Pd3 1 0.75583300 0.25583300 0.50000000 1
Pd Pd4 1 0.25583300 0.75583300 0.50000000 1
|
# generated using pymatgen
data_CeSiGePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25381800
_cell_length_b 4.25381800
_cell_length_c 10.15620400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSiGePd2
_chemical_formula_sum 'Ce2 Si2 Ge2 Pd4'
_cell_volume 183.77618191
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.50000000 0.49897800 1.0
Ce Ce1 1 0.00000000 0.00000000 0.99897800 1.0
Si Si2 1 0.00000000 0.00000000 0.37602000 1.0
Si Si3 1 0.50000000 0.50000000 0.87602000 1.0
Ge Ge4 1 0.50000000 0.50000000 0.11333700 1.0
Ge Ge5 1 0.00000000 0.00000000 0.61333700 1.0
Pd Pd6 1 0.50000000 0.00000000 0.25583300 1.0
Pd Pd7 1 0.00000000 0.50000000 0.25583300 1.0
Pd Pd8 1 0.00000000 0.50000000 0.75583300 1.0
Pd Pd9 1 0.50000000 0.00000000 0.75583300 1.0
|
[
[
3.3723534740533307,
3.919558098006498,
2.8272937663218904
],
[
1.2693696490949085,
1.4753400335266673,
3.2857789532363646
],
[
2.0705052190493167,
2.4064694169010843,
-0.5425564578816763
],
[
2.8476462711748622,
1.0037781681751712,
1.4690827156305142
],
[
0.5675393982609377,
2.965562160418492,
1.469082715386506
]
] |
[
[
3.9680086455522265,
0,
-1.532930185691893
],
[
-0.5922051002756227,
3.9235679844866422,
-1.5329301861799105
],
[
0,
0,
5.90208469
]
] |
[
58,
14,
32,
46,
46
] |
[
1,
1,
1
] | -0.851111
| 0
| 0
| 107
| 107
|
[
"Ce",
"Ge",
"Pd",
"Si"
] |
mp-1113046
|
mp-1113046
|
Cs2KInBr6
|
# generated using pymatgen
data_Cs2KInBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.32443721
_cell_length_b 8.32443721
_cell_length_c 8.32443721
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KInBr6
_chemical_formula_sum 'Cs2 K1 In1 Br6'
_cell_volume 407.89618882
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
K K2 1 0.50000000 0.50000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.76955100 0.23044900 0.23044900 1
Br Br5 1 0.23044900 0.23044900 0.76955100 1
Br Br6 1 0.23044900 0.76955100 0.76955100 1
Br Br7 1 0.23044900 0.76955100 0.23044900 1
Br Br8 1 0.76955100 0.23044900 0.76955100 1
Br Br9 1 0.76955100 0.76955100 0.23044900 1
|
# generated using pymatgen
data_Cs2KInBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.77253200
_cell_length_b 11.77253200
_cell_length_c 11.77253200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KInBr6
_chemical_formula_sum 'Cs8 K4 In4 Br24'
_cell_volume 1631.58475592
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
K K8 1 0.00000000 0.50000000 0.00000000 1.0
K K9 1 0.00000000 0.00000000 0.50000000 1.0
K K10 1 0.50000000 0.50000000 0.50000000 1.0
K K11 1 0.50000000 0.00000000 0.00000000 1.0
In In12 1 0.00000000 0.00000000 0.00000000 1.0
In In13 1 0.00000000 0.50000000 0.50000000 1.0
In In14 1 0.50000000 0.00000000 0.50000000 1.0
In In15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.23044900 0.00000000 1.0
Br Br17 1 0.73044900 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.76955100 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.73044900 1.0
Br Br20 1 0.00000000 0.50000000 0.26955100 1.0
Br Br21 1 0.76955100 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.73044900 0.50000000 1.0
Br Br23 1 0.73044900 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.26955100 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.23044900 1.0
Br Br26 1 0.00000000 0.00000000 0.76955100 1.0
Br Br27 1 0.76955100 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.23044900 0.50000000 1.0
Br Br29 1 0.23044900 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.76955100 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.23044900 1.0
Br Br32 1 0.50000000 0.50000000 0.76955100 1.0
Br Br33 1 0.26955100 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.73044900 0.00000000 1.0
Br Br35 1 0.23044900 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.26955100 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.73044900 1.0
Br Br38 1 0.50000000 0.00000000 0.26955100 1.0
Br Br39 1 0.26955100 0.50000000 0.00000000 1.0
|
[
[
2.403058032022818,
1.6992186300281342,
4.162218604999999
],
[
7.209174096068454,
5.097655890084405,
12.486655814999997
],
[
4.806116064045635,
3.3984372600562707,
8.32443721
],
[
0,
0,
0
],
[
3.510622672866071,
5.230541583827125,
6.080576835607289
],
[
2.215129281686505,
1.5663329362854148,
8.324437209999997
],
[
6.101609455225201,
1.5663329362854148,
10.568297584392708
],
[
3.5106226728660697,
5.230541583827125,
10.568297584392708
],
[
6.101609455225201,
1.5663329362854148,
6.080576835607289
],
[
7.397102846404766,
5.230541583827124,
8.324437209999997
]
] |
[
[
7.209174096068455,
0,
4.162218604999999
],
[
2.403058032022817,
6.79687452011254,
4.162218604999999
],
[
0,
0,
8.32443721
]
] |
[
55,
55,
19,
49,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.750719
| 2.3646
| 0
| 225
| 225
|
[
"Br",
"Cs",
"In",
"K"
] |
mp-1522764
|
mp-1522764
|
BaCaLaSbO6
|
# generated using pymatgen
data_BaCaLaSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00925679
_cell_length_b 6.07406669
_cell_length_c 8.58505669
_cell_angle_alpha 90.44743009
_cell_angle_beta 90.69125084
_cell_angle_gamma 90.15771961
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCaLaSbO6
_chemical_formula_sum 'Ba2 Ca2 La2 Sb2 O12'
_cell_volume 313.32631849
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50504982 0.53149046 0.25078386 1
Ba Ba1 1 0.49495018 0.46850954 0.74921614 1
Ca Ca2 1 0.99063330 0.03989995 0.25546078 1
Ca Ca3 1 0.00936670 0.96010005 0.74453922 1
La La4 1 -0.00000000 0.50000000 0.00000000 1
La La5 1 0.50000000 -0.00000000 0.50000000 1
Sb Sb6 1 0.50000000 -0.00000000 0.00000000 1
Sb Sb7 1 -0.00000000 0.50000000 0.50000000 1
O O8 1 0.23170903 0.18555076 0.93419894 1
O O9 1 0.27222928 0.69084541 0.52589815 1
O O10 1 0.76829097 0.81444924 0.06580106 1
O O11 1 0.72777072 0.30915459 0.47410185 1
O O12 1 0.30966711 0.73169175 0.95888421 1
O O13 1 0.17648246 0.22171750 0.55638828 1
O O14 1 0.69033289 0.26830825 0.04111579 1
O O15 1 0.82351754 0.77828250 0.44361172 1
O O16 1 0.38680203 0.99978599 0.22608028 1
O O17 1 0.06296856 0.43669014 0.27185397 1
O O18 1 0.61319797 0.00021401 0.77391972 1
O O19 1 0.93703144 0.56330986 0.72814603 1
|
# generated using pymatgen
data_BaCaLaSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00925679
_cell_length_b 6.07406669
_cell_length_c 8.58505669
_cell_angle_alpha 90.44743009
_cell_angle_beta 90.69125084
_cell_angle_gamma 90.15771961
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCaLaSbO6
_chemical_formula_sum 'Ba2 Ca2 La2 Sb2 O12'
_cell_volume 313.32631848
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50504982 0.53149046 0.25078386 1.0
Ba Ba1 1 0.49495018 0.46850954 0.74921614 1.0
Ca Ca2 1 0.99063330 0.03989995 0.25546078 1.0
Ca Ca3 1 0.00936670 0.96010005 0.74453922 1.0
La La4 1 0.00000000 0.50000000 0.00000000 1.0
La La5 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb6 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.23170903 0.18555076 0.93419894 1.0
O O9 1 0.27222928 0.69084541 0.52589815 1.0
O O10 1 0.76829097 0.81444924 0.06580106 1.0
O O11 1 0.72777072 0.30915459 0.47410185 1.0
O O12 1 0.30966711 0.73169175 0.95888421 1.0
O O13 1 0.17648246 0.22171750 0.55638828 1.0
O O14 1 0.69033289 0.26830825 0.04111579 1.0
O O15 1 0.82351754 0.77828250 0.44361172 1.0
O O16 1 0.38680203 0.99978599 0.22608028 1.0
O O17 1 0.06296856 0.43669014 0.27185397 1.0
O O18 1 0.61319797 0.00021401 0.77391972 1.0
O O19 1 0.93703144 0.56330986 0.72814603 1.0
|
[
[
2.983257721677107,
3.228196979401538,
6.421390383618685
],
[
3.0428554603544398,
2.8456598860660716,
2.1386014505897637
],
[
0.05697282795133435,
0.24234658523931438,
6.393124910631435
],
[
5.969140354080212,
5.831510280228295,
2.1668669235770146
],
[
0.008646862178124208,
3.0369284327338044,
8.608773031820736
],
[
3.0044097288376492,
0,
4.256279575283489
],
[
3.0044097288376492,
0,
8.548807920283489
],
[
0.008646862178124208,
3.0369284327338044,
4.316244686820736
],
[
4.619730593389761,
1.1270087575187329,
0.518007795966996
],
[
4.38499015315568,
4.196096136505286,
4.050198324390171
],
[
1.406382588641786,
4.946848107948876,
8.041984038241454
],
[
1.641123028875866,
1.8777607289623242,
4.509793509818278
],
[
4.160739377143462,
4.444190959143509,
0.33764005539027236
],
[
4.9522025394188525,
1.3466803595693149,
3.75924542525375
],
[
1.8653738048880846,
1.6296659063241,
8.222351778818178
],
[
1.0739106426126945,
4.727176505898294,
4.8007464089547
],
[
3.7018859168692924,
6.07255699935983,
6.647111858271448
],
[
5.638004748035756,
2.652393404921012,
6.2039558576370295
],
[
2.3242272651622544,
0.001299866107778723,
1.9128799759370017
],
[
0.38810843399579176,
3.4214634605465983,
2.356035976571421
]
] |
[
[
6.0088194576752985,
0,
-0.07249753943302192
],
[
0.017293724356248416,
6.07385686546761,
0.047432683641471095
],
[
0,
0,
8.58505669
]
] |
[
56,
56,
20,
20,
57,
57,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.00169
| 3.5067
| 0.06421
| 2
| 2
|
[
"Ba",
"Ca",
"La",
"O",
"Sb"
] |
mp-1226815
|
mp-1226815
|
Ce4ZrO10
|
# generated using pymatgen
data_Ce4ZrO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.68822488
_cell_length_b 15.68822488
_cell_length_c 15.68822429
_cell_angle_alpha 14.04142848
_cell_angle_beta 14.04142848
_cell_angle_gamma 14.04142808
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce4ZrO10
_chemical_formula_sum 'Ce4 Zr1 O10'
_cell_volume 197.82696877
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.60277500 0.60277500 0.60277500 1
Ce Ce1 1 0.20081100 0.20081100 0.20081100 1
Ce Ce2 1 0.79918900 0.79918900 0.79918900 1
Ce Ce3 1 0.39722500 0.39722500 0.39722500 1
Zr Zr4 1 0.00000000 0.00000000 0.00000000 1
O O5 1 0.04647700 0.04647700 0.04647700 1
O O6 1 0.44880200 0.44880200 0.44880200 1
O O7 1 0.85023400 0.85023400 0.85023400 1
O O8 1 0.65286800 0.65286800 0.65286800 1
O O9 1 0.25240900 0.25240900 0.25240900 1
O O10 1 0.34713200 0.34713200 0.34713200 1
O O11 1 0.74759100 0.74759100 0.74759100 1
O O12 1 0.14976600 0.14976600 0.14976600 1
O O13 1 0.95352300 0.95352300 0.95352300 1
O O14 1 0.55119800 0.55119800 0.55119800 1
|
# generated using pymatgen
data_Ce4ZrO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83508602
_cell_length_b 3.83508602
_cell_length_c 46.59356060
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce4ZrO10
_chemical_formula_sum 'Ce12 Zr3 O30'
_cell_volume 593.48090449
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.66666667 0.33333333 0.93610833 1.0
Ce Ce1 1 0.33333333 0.66666667 0.86747767 1.0
Ce Ce2 1 0.00000000 0.00000000 0.79918900 1.0
Ce Ce3 1 0.66666667 0.33333333 0.73055833 1.0
Ce Ce4 1 0.33333333 0.66666667 0.26944167 1.0
Ce Ce5 1 0.00000000 0.00000000 0.20081100 1.0
Ce Ce6 1 0.66666667 0.33333333 0.13252233 1.0
Ce Ce7 1 0.33333333 0.66666667 0.06389167 1.0
Ce Ce8 1 0.00000000 0.00000000 0.60277500 1.0
Ce Ce9 1 0.66666667 0.33333333 0.53414433 1.0
Ce Ce10 1 0.33333333 0.66666667 0.46585567 1.0
Ce Ce11 1 0.00000000 0.00000000 0.39722500 1.0
Zr Zr12 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr13 1 0.66666667 0.33333333 0.33333333 1.0
Zr Zr14 1 0.33333333 0.66666667 0.66666667 1.0
O O15 1 0.33333333 0.66666667 0.71314367 1.0
O O16 1 0.66666667 0.33333333 0.78213533 1.0
O O17 1 0.00000000 0.00000000 0.85023400 1.0
O O18 1 0.66666667 0.33333333 0.98620133 1.0
O O19 1 0.33333333 0.66666667 0.91907567 1.0
O O20 1 0.66666667 0.33333333 0.68046533 1.0
O O21 1 0.00000000 0.00000000 0.74759100 1.0
O O22 1 0.33333333 0.66666667 0.81643267 1.0
O O23 1 0.00000000 0.00000000 0.95352300 1.0
O O24 1 0.66666667 0.33333333 0.88453133 1.0
O O25 1 0.00000000 0.00000000 0.04647700 1.0
O O26 1 0.33333333 0.66666667 0.11546867 1.0
O O27 1 0.66666667 0.33333333 0.18356733 1.0
O O28 1 0.33333333 0.66666667 0.31953467 1.0
O O29 1 0.00000000 0.00000000 0.25240900 1.0
O O30 1 0.33333333 0.66666667 0.01379867 1.0
O O31 1 0.66666667 0.33333333 0.08092433 1.0
O O32 1 0.00000000 0.00000000 0.14976600 1.0
O O33 1 0.66666667 0.33333333 0.28685633 1.0
O O34 1 0.33333333 0.66666667 0.21786467 1.0
O O35 1 0.66666667 0.33333333 0.37981033 1.0
O O36 1 0.00000000 0.00000000 0.44880200 1.0
O O37 1 0.33333333 0.66666667 0.51690067 1.0
O O38 1 0.00000000 0.00000000 0.65286800 1.0
O O39 1 0.66666667 0.33333333 0.58574233 1.0
O O40 1 0.00000000 0.00000000 0.34713200 1.0
O O41 1 0.33333333 0.66666667 0.41425767 1.0
O O42 1 0.66666667 0.33333333 0.48309933 1.0
O O43 1 0.33333333 0.66666667 0.62018967 1.0
O O44 1 0.00000000 0.00000000 0.55119800 1.0
|
[
[
3.4241430893656855,
1.9969188504890394,
3.5721479517183377
],
[
1.140733437714923,
0.665261948961975,
6.4253825771455055
],
[
4.539898787187712,
2.6476140835361206,
10.200351664217083
],
[
2.256489135536949,
1.3159571820090559,
13.053586289644256
],
[
0,
0,
0
],
[
0.26401874391679975,
0.15397253936241395,
13.544372139030491
],
[
2.5494791038007523,
1.48682538913721,
10.674485607789695
],
[
4.829866659107868,
2.816719840614986,
7.845790633035239
],
[
3.708702999407734,
2.162870749584967,
1.26149997963503
],
[
1.4338426992554492,
0.8361997264868117,
4.045313224869651
],
[
1.9719292254949017,
1.150005282913129,
15.36423426172756
],
[
4.246789525647186,
2.4766763060112833,
12.580421016492942
],
[
0.850765565794768,
0.4961561918831098,
8.779943608327349
],
[
5.416613480985836,
3.1589034931356816,
3.0813621023321054
],
[
3.131153121101882,
1.8260506433608847,
5.951248633572899
]
] |
[
[
3.8063307365443633,
0,
0.4687549756812966
],
[
1.8743014883582718,
3.3128760324980955,
0.4687549756812966
],
[
0,
0,
15.68822429
]
] |
[
58,
58,
58,
58,
40,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.878651
| 2.0039
| 0.026843
| 166
| 166
|
[
"Ce",
"O",
"Zr"
] |
mp-768586
|
mp-768586
|
Zn(NiO2)2
|
# generated using pymatgen
data_Zn(NiO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86934408
_cell_length_b 5.86934408
_cell_length_c 5.86934408
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(NiO2)2
_chemical_formula_sum 'Zn2 Ni4 O8'
_cell_volume 142.97289535
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.50000000 0.50000000 1
Zn Zn1 1 0.75000000 0.75000000 0.75000000 1
Ni Ni2 1 0.12500000 0.12500000 0.12500000 1
Ni Ni3 1 0.62500000 0.12500000 0.12500000 1
Ni Ni4 1 0.12500000 0.62500000 0.12500000 1
Ni Ni5 1 0.12500000 0.12500000 0.62500000 1
O O6 1 0.88736500 0.88736500 0.88736500 1
O O7 1 0.91209600 0.36263500 0.36263500 1
O O8 1 0.36263500 0.91209600 0.36263500 1
O O9 1 0.36263500 0.36263500 0.91209600 1
O O10 1 0.88736500 0.33790400 0.88736500 1
O O11 1 0.88736500 0.88736500 0.33790400 1
O O12 1 0.33790400 0.88736500 0.88736500 1
O O13 1 0.36263500 0.36263500 0.36263500 1
|
# generated using pymatgen
data_Zn(NiO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.30050600
_cell_length_b 8.30050600
_cell_length_c 8.30050600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(NiO2)2
_chemical_formula_sum 'Zn8 Ni16 O32'
_cell_volume 571.89158143
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn1 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn2 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn3 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn4 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn5 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn6 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn7 1 0.75000000 0.75000000 0.25000000 1.0
Ni Ni8 1 0.12500000 0.12500000 0.62500000 1.0
Ni Ni9 1 0.37500000 0.12500000 0.87500000 1.0
Ni Ni10 1 0.37500000 0.37500000 0.62500000 1.0
Ni Ni11 1 0.12500000 0.37500000 0.87500000 1.0
Ni Ni12 1 0.12500000 0.62500000 0.12500000 1.0
Ni Ni13 1 0.37500000 0.62500000 0.37500000 1.0
Ni Ni14 1 0.37500000 0.87500000 0.12500000 1.0
Ni Ni15 1 0.12500000 0.87500000 0.37500000 1.0
Ni Ni16 1 0.62500000 0.12500000 0.12500000 1.0
Ni Ni17 1 0.87500000 0.12500000 0.37500000 1.0
Ni Ni18 1 0.87500000 0.37500000 0.12500000 1.0
Ni Ni19 1 0.62500000 0.37500000 0.37500000 1.0
Ni Ni20 1 0.62500000 0.62500000 0.62500000 1.0
Ni Ni21 1 0.87500000 0.62500000 0.87500000 1.0
Ni Ni22 1 0.87500000 0.87500000 0.62500000 1.0
Ni Ni23 1 0.62500000 0.87500000 0.87500000 1.0
O O24 1 0.38736500 0.38736500 0.38736500 1.0
O O25 1 0.13736500 0.86263500 0.13736500 1.0
O O26 1 0.13736500 0.13736500 0.86263500 1.0
O O27 1 0.36263500 0.63736500 0.13736500 1.0
O O28 1 0.11263500 0.11263500 0.38736500 1.0
O O29 1 0.38736500 0.11263500 0.11263500 1.0
O O30 1 0.11263500 0.38736500 0.11263500 1.0
O O31 1 0.36263500 0.36263500 0.86263500 1.0
O O32 1 0.38736500 0.88736500 0.88736500 1.0
O O33 1 0.13736500 0.36263500 0.63736500 1.0
O O34 1 0.13736500 0.63736500 0.36263500 1.0
O O35 1 0.36263500 0.13736500 0.63736500 1.0
O O36 1 0.11263500 0.61263500 0.88736500 1.0
O O37 1 0.38736500 0.61263500 0.61263500 1.0
O O38 1 0.11263500 0.88736500 0.61263500 1.0
O O39 1 0.36263500 0.86263500 0.36263500 1.0
O O40 1 0.88736500 0.38736500 0.88736500 1.0
O O41 1 0.63736500 0.86263500 0.63736500 1.0
O O42 1 0.63736500 0.13736500 0.36263500 1.0
O O43 1 0.86263500 0.63736500 0.63736500 1.0
O O44 1 0.61263500 0.11263500 0.88736500 1.0
O O45 1 0.88736500 0.11263500 0.61263500 1.0
O O46 1 0.61263500 0.38736500 0.61263500 1.0
O O47 1 0.86263500 0.36263500 0.36263500 1.0
O O48 1 0.88736500 0.88736500 0.38736500 1.0
O O49 1 0.63736500 0.36263500 0.13736500 1.0
O O50 1 0.63736500 0.63736500 0.86263500 1.0
O O51 1 0.86263500 0.13736500 0.13736500 1.0
O O52 1 0.61263500 0.61263500 0.38736500 1.0
O O53 1 0.88736500 0.61263500 0.11263500 1.0
O O54 1 0.61263500 0.88736500 0.11263500 1.0
O O55 1 0.86263500 0.86263500 0.86263500 1.0
|
[
[
3.3886673845545374,
2.3961496868041947,
5.869344079999999
],
[
1.6943336922772676,
1.1980748434020962,
2.934672039999999
],
[
3.388667384554536,
4.193261951907342,
8.80401612
],
[
5.930167922970439,
4.193261951907342,
7.336680099999999
],
[
5.930167922970438,
4.193261951907342,
10.27135214
],
[
5.083001076831804,
1.7971122651031468,
8.80401612
],
[
3.556270873394603,
0.5397806399463797,
2.9346720399999993
],
[
4.319641058114281,
3.054443890259911,
4.256856246229559
],
[
4.3196410581142795,
3.054443890259911,
7.4818319137704385
],
[
3.388670773221922,
0.4212622841376714,
5.86934408
],
[
0.7633600187175229,
0.5397806399463808,
1.3221842062295597
],
[
1.6943303036098825,
3.172962246068621,
2.93467204
],
[
0.7633600187175229,
0.5397806399463808,
4.54715987377044
],
[
1.5267302034372008,
3.0544438902599116,
5.86934408
]
] |
[
[
5.083001076831805,
0,
2.9346720399999997
],
[
1.6943336922772674,
4.792299373608391,
2.9346720399999997
],
[
0,
0,
5.86934408
]
] |
[
30,
30,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.225351
| 0
| 0.004927
| 227
| 227
|
[
"Ni",
"O",
"Zn"
] |
mp-1078511
|
mp-1078511
|
CuAsPtS2
|
# generated using pymatgen
data_CuAsPtS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15793921
_cell_length_b 8.15793921
_cell_length_c 5.90373000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.95420597
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuAsPtS2
_chemical_formula_sum 'Cu2 As2 Pt2 S4'
_cell_volume 178.65482768
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.94885500 0.05114500 0.23332300 1
Cu Cu1 1 0.05114500 0.94885500 0.73332300 1
As As2 1 0.73326000 0.26674000 0.63384000 1
As As3 1 0.26674000 0.73326000 0.13384000 1
Pt Pt4 1 0.67593100 0.32406900 0.24337700 1
Pt Pt5 1 0.32406900 0.67593100 0.74337700 1
S S6 1 0.91678300 0.08321700 0.85867800 1
S S7 1 0.08321700 0.91678300 0.35867800 1
S S8 1 0.61642000 0.38358000 0.86478200 1
S S9 1 0.38358000 0.61642000 0.36478200 1
|
# generated using pymatgen
data_CuAsPtS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81520600
_cell_length_b 15.86354600
_cell_length_c 5.90373000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuAsPtS2
_chemical_formula_sum 'Cu4 As4 Pt4 S8'
_cell_volume 357.30965549
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.50000000 0.55114500 0.23332300 1.0
Cu Cu1 1 0.00000000 0.94885500 0.73332300 1.0
Cu Cu2 1 0.00000000 0.05114500 0.23332300 1.0
Cu Cu3 1 0.50000000 0.44885500 0.73332300 1.0
As As4 1 0.50000000 0.76674000 0.63384000 1.0
As As5 1 0.00000000 0.73326000 0.13384000 1.0
As As6 1 0.00000000 0.26674000 0.63384000 1.0
As As7 1 0.50000000 0.23326000 0.13384000 1.0
Pt Pt8 1 0.50000000 0.82406900 0.24337700 1.0
Pt Pt9 1 0.00000000 0.67593100 0.74337700 1.0
Pt Pt10 1 0.00000000 0.32406900 0.24337700 1.0
Pt Pt11 1 0.50000000 0.17593100 0.74337700 1.0
S S12 1 0.50000000 0.58321700 0.85867800 1.0
S S13 1 0.00000000 0.91678300 0.35867800 1.0
S S14 1 0.50000000 0.88358000 0.86478200 1.0
S S15 1 0.00000000 0.61642000 0.36478200 1.0
S S16 1 0.00000000 0.08321700 0.85867800 1.0
S S17 1 0.50000000 0.41678300 0.35867800 1.0
S S18 1 0.00000000 0.38358000 0.86478200 1.0
S S19 1 0.50000000 0.11642000 0.36478200 1.0
|
[
[
3.519716263143791,
1.3774759947900002,
6.476966702299556
],
[
0.18971907011976472,
4.32934099479,
0.7888478881225892
],
[
2.719980552468835,
3.7420202232,
3.1516825016975436
],
[
0.9894547807947205,
0.7901552232,
4.114132088724603
],
[
2.507322334248168,
1.43683209621,
2.267454120073141
],
[
1.2021129990153872,
4.38869709621,
4.998360470349005
],
[
3.4007472531353633,
5.06940306894,
5.982296070412416
],
[
0.30868808012819365,
2.11753806894,
1.2835185200097297
],
[
2.2865701281303212,
5.10543943686,
1.3495711076562191
],
[
1.4228652051332347,
2.1535744368599996,
5.9162434827659265
]
] |
[
[
3.709435333263555,
0,
-0.8921246195778546
],
[
9.493921930575448e-16,
5.90373,
3.614992023765102e-16
],
[
0,
0,
8.15793921
]
] |
[
29,
29,
33,
33,
78,
78,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.576455
| 0
| 0
| 36
| 36
|
[
"As",
"Cu",
"Pt",
"S"
] |
mp-865661
|
mp-865661
|
YbMgCd2
|
# generated using pymatgen
data_YbMgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14017981
_cell_length_b 5.14017981
_cell_length_c 5.14017981
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbMgCd2
_chemical_formula_sum 'Yb1 Mg1 Cd2'
_cell_volume 96.03287623
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1
Cd Cd2 1 0.25000000 0.25000000 0.25000000 1
Cd Cd3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_YbMgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26931200
_cell_length_b 7.26931200
_cell_length_c 7.26931200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbMgCd2
_chemical_formula_sum 'Yb4 Mg4 Cd8'
_cell_volume 384.13150499
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb2 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb3 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg4 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg6 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg7 1 0.50000000 0.00000000 0.00000000 1.0
Cd Cd8 1 0.75000000 0.25000000 0.75000000 1.0
Cd Cd9 1 0.75000000 0.25000000 0.25000000 1.0
Cd Cd10 1 0.75000000 0.75000000 0.25000000 1.0
Cd Cd11 1 0.75000000 0.75000000 0.75000000 1.0
Cd Cd12 1 0.25000000 0.25000000 0.25000000 1.0
Cd Cd13 1 0.25000000 0.25000000 0.75000000 1.0
Cd Cd14 1 0.25000000 0.75000000 0.75000000 1.0
Cd Cd15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.9676841969865806,
2.098469620109365,
5.140179810000001
],
[
4.45152629547987,
3.1477044301640467,
7.710269715000002
],
[
1.4838420984932903,
1.0492348100546836,
2.5700899050000015
]
] |
[
[
4.451526295479869,
0,
2.5700899050000006
],
[
1.4838420984932899,
4.196939240218729,
2.5700899050000006
],
[
0,
0,
5.14017981
]
] |
[
70,
12,
48,
48
] |
[
1,
1,
1
] | -0.293103
| 0
| 0
| 225
| 225
|
[
"Yb",
"Mg",
"Cd"
] |
mp-1178514
|
mp-1178514
|
BaO
|
# generated using pymatgen
data_BaO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36115610
_cell_length_b 4.36115610
_cell_length_c 6.60557600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000150
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaO
_chemical_formula_sum 'Ba2 O2'
_cell_volume 108.80392993
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.33333300 0.66666700 0.98996900 1
Ba Ba1 1 0.66666700 0.33333300 0.48996900 1
O O2 1 0.33333300 0.66666700 0.38503100 1
O O3 1 0.66666700 0.33333300 0.88503100 1
|
# generated using pymatgen
data_BaO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36115610
_cell_length_b 4.36115610
_cell_length_c 6.60557600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaO
_chemical_formula_sum 'Ba2 O2'
_cell_volume 108.80393164
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.33333333 0.66666667 0.98996900 1.0
Ba Ba1 1 0.66666667 0.33333333 0.48996900 1.0
O O2 1 0.33333333 0.66666667 0.38503100 1.0
O O3 1 0.66666667 0.33333333 0.88503100 1.0
|
[
[
2.180578000560861,
1.2589573336710556,
0.06626053285600099
],
[
9.68876016473917e-16,
2.5179146673421116,
3.369048532856001
],
[
2.180578000560861,
1.2589573336710556,
4.062224467144
],
[
9.68876016473917e-16,
2.5179146673421116,
0.7594364671440005
]
] |
[
[
4.361156001121721,
0,
1.2354149481533013e-15
],
[
-2.18057800056086,
3.7768720010131673,
2.670437929223477e-16
],
[
0,
0,
6.605576
]
] |
[
56,
56,
8,
8
] |
[
1,
1,
1
] | -2.806108
| 2.1718
| 0.017537
| 186
| 186
|
[
"Ba",
"O"
] |
mp-569813
|
mp-569813
|
In5AgTe8
|
# generated using pymatgen
data_In5AgTe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32622600
_cell_length_b 6.32622600
_cell_length_c 12.84604000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In5AgTe8
_chemical_formula_sum 'In5 Ag1 Te8'
_cell_volume 514.11310623
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.50000000 0.25469300 1
In In1 1 0.00000000 0.50000000 0.74530700 1
In In2 1 0.50000000 0.00000000 0.74530700 1
In In3 1 0.50000000 0.50000000 0.00000000 1
In In4 1 0.50000000 0.00000000 0.25469300 1
Ag Ag5 1 0.00000000 0.00000000 0.50000000 1
Te Te6 1 0.72926700 0.27073300 0.38659700 1
Te Te7 1 0.22265800 0.77734200 0.88844300 1
Te Te8 1 0.77734200 0.22265800 0.88844300 1
Te Te9 1 0.77734200 0.77734200 0.11155700 1
Te Te10 1 0.27073300 0.72926700 0.38659700 1
Te Te11 1 0.22265800 0.22265800 0.11155700 1
Te Te12 1 0.72926700 0.72926700 0.61340300 1
Te Te13 1 0.27073300 0.27073300 0.61340300 1
|
# generated using pymatgen
data_In5AgTe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32622600
_cell_length_b 6.32622600
_cell_length_c 12.84604000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In5AgTe8
_chemical_formula_sum 'In5 Ag1 Te8'
_cell_volume 514.11310623
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.50000000 0.25469300 1.0
In In1 1 0.00000000 0.50000000 0.74530700 1.0
In In2 1 0.50000000 0.00000000 0.74530700 1.0
In In3 1 0.50000000 0.50000000 0.00000000 1.0
In In4 1 0.50000000 0.00000000 0.25469300 1.0
Ag Ag5 1 0.00000000 0.00000000 0.50000000 1.0
Te Te6 1 0.72926700 0.27073300 0.38659700 1.0
Te Te7 1 0.22265800 0.77734200 0.88844300 1.0
Te Te8 1 0.77734200 0.22265800 0.88844300 1.0
Te Te9 1 0.77734200 0.77734200 0.11155700 1.0
Te Te10 1 0.27073300 0.72926700 0.38659700 1.0
Te Te11 1 0.22265800 0.22265800 0.11155700 1.0
Te Te12 1 0.72926700 0.72926700 0.61340300 1.0
Te Te13 1 0.27073300 0.27073300 0.61340300 1.0
|
[
[
-1.936848105395691e-16,
3.163113,
3.2717964657200005
],
[
-1.936848105395691e-16,
3.163113,
9.57424353428
],
[
3.163113,
0,
9.57424353428
],
[
3.163113,
3.163113,
3.873696210791382e-16
],
[
3.163113,
0,
3.2717964657200005
],
[
0,
0,
6.42302
],
[
4.613507856342,
1.7127181436580001,
4.966240525880001
],
[
1.4085848287079998,
4.917641171292,
11.41297431572
],
[
4.917641171292,
1.408584828708,
11.41297431572
],
[
4.917641171292,
4.917641171292,
1.4330656842800007
],
[
1.712718143658,
4.613507856342,
4.966240525880001
],
[
1.408584828708,
1.408584828708,
1.4330656842800003
],
[
4.613507856342,
4.613507856342,
7.879799474120001
],
[
1.7127181436580001,
1.7127181436580001,
7.879799474120001
]
] |
[
[
6.326226,
0,
3.873696210791382e-16
],
[
-3.873696210791382e-16,
6.326226,
3.873696210791382e-16
],
[
0,
0,
12.84604
]
] |
[
49,
49,
49,
49,
49,
47,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.546479
| 0.2942
| 0.000935
| 111
| 111
|
[
"Ag",
"In",
"Te"
] |
mp-978824
|
mp-978824
|
Sm2RuAu
|
# generated using pymatgen
data_Sm2RuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05387743
_cell_length_b 5.05387743
_cell_length_c 5.05387743
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2RuAu
_chemical_formula_sum 'Sm2 Ru1 Au1'
_cell_volume 91.27652889
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.25000000 0.25000000 0.25000000 1
Sm Sm1 1 0.75000000 0.75000000 0.75000000 1
Ru Ru2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Sm2RuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14726200
_cell_length_b 7.14726200
_cell_length_c 7.14726200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2RuAu
_chemical_formula_sum 'Sm8 Ru4 Au4'
_cell_volume 365.10611619
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.75000000 0.25000000 0.75000000 1.0
Sm Sm1 1 0.75000000 0.25000000 0.25000000 1.0
Sm Sm2 1 0.75000000 0.75000000 0.25000000 1.0
Sm Sm3 1 0.75000000 0.75000000 0.75000000 1.0
Sm Sm4 1 0.25000000 0.25000000 0.25000000 1.0
Sm Sm5 1 0.25000000 0.25000000 0.75000000 1.0
Sm Sm6 1 0.25000000 0.75000000 0.75000000 1.0
Sm Sm7 1 0.25000000 0.75000000 0.25000000 1.0
Ru Ru8 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru9 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru10 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru11 1 0.50000000 0.50000000 0.00000000 1.0
Au Au12 1 0.00000000 0.50000000 0.00000000 1.0
Au Au13 1 0.00000000 0.00000000 0.50000000 1.0
Au Au14 1 0.50000000 0.50000000 0.50000000 1.0
Au Au15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.37678624199281,
3.0948552315171023,
7.580816145
],
[
1.4589287473309362,
1.0316184105056998,
2.526938715
],
[
0,
0,
0
],
[
2.9178574946618734,
2.0632368210114014,
5.05387743
]
] |
[
[
4.376786241992811,
0,
2.5269387150000004
],
[
1.4589287473309358,
4.126473642022803,
2.526938715
],
[
0,
0,
5.053877429999999
]
] |
[
62,
62,
44,
79
] |
[
1,
1,
1
] | -0.484808
| 0
| 0.052612
| 225
| 225
|
[
"Sm",
"Ru",
"Au"
] |
mp-1224606
|
mp-1224606
|
GdLuAl4
|
# generated using pymatgen
data_GdLuAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53570706
_cell_length_b 5.53570706
_cell_length_c 5.53570706
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdLuAl4
_chemical_formula_sum 'Gd1 Lu1 Al4'
_cell_volume 119.95111844
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.25000000 0.25000000 0.25000000 1
Lu Lu1 1 0.00000000 0.00000000 0.00000000 1
Al Al2 1 0.62503900 0.62503900 0.12488400 1
Al Al3 1 0.62503900 0.12488400 0.62503900 1
Al Al4 1 0.12488400 0.62503900 0.62503900 1
Al Al5 1 0.62503900 0.62503900 0.62503900 1
|
# generated using pymatgen
data_GdLuAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82867200
_cell_length_b 7.82867200
_cell_length_c 7.82867200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdLuAl4
_chemical_formula_sum 'Gd4 Lu4 Al16'
_cell_volume 479.80447406
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.75000000 0.25000000 0.25000000 1.0
Gd Gd1 1 0.75000000 0.75000000 0.75000000 1.0
Gd Gd2 1 0.25000000 0.25000000 0.75000000 1.0
Gd Gd3 1 0.25000000 0.75000000 0.25000000 1.0
Lu Lu4 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu5 1 0.00000000 0.50000000 0.50000000 1.0
Lu Lu6 1 0.50000000 0.00000000 0.50000000 1.0
Lu Lu7 1 0.50000000 0.50000000 0.00000000 1.0
Al Al8 1 0.62503867 0.12503867 0.87496133 1.0
Al Al9 1 0.87496133 0.87496133 0.37496133 1.0
Al Al10 1 0.87496133 0.12503867 0.62503867 1.0
Al Al11 1 0.62503867 0.87496133 0.12503867 1.0
Al Al12 1 0.62503867 0.62503867 0.37496133 1.0
Al Al13 1 0.87496133 0.37496133 0.87496133 1.0
Al Al14 1 0.87496133 0.62503867 0.12503867 1.0
Al Al15 1 0.62503867 0.37496133 0.62503867 1.0
Al Al16 1 0.12503867 0.12503867 0.37496133 1.0
Al Al17 1 0.37496133 0.87496133 0.87496133 1.0
Al Al18 1 0.37496133 0.12503867 0.12503867 1.0
Al Al19 1 0.12503867 0.87496133 0.62503867 1.0
Al Al20 1 0.12503867 0.62503867 0.87496133 1.0
Al Al21 1 0.37496133 0.37496133 0.37496133 1.0
Al Al22 1 0.37496133 0.62503867 0.62503867 1.0
Al Al23 1 0.12503867 0.37496133 0.12503867 1.0
|
[
[
4.794062941868868,
3.389914415630606,
8.30356059
],
[
0,
0,
0
],
[
3.1960451572878736,
3.9554244583319913,
5.535707059999999
],
[
2.396786973724399,
1.6947809322656906,
4.15135127770285
],
[
2.396786973724399,
1.6947809322656906,
6.92006284229715
],
[
4.7945615244148225,
1.6947809322656917,
5.53570706
]
] |
[
[
4.794062941868868,
0,
2.7678535300000005
],
[
1.5980209806229557,
4.519885887507473,
2.76785353
],
[
0,
0,
5.535707059999999
]
] |
[
64,
71,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.499362
| 0
| 0.00729
| 216
| 216
|
[
"Al",
"Gd",
"Lu"
] |
mp-761524
|
mp-761524
|
MgCoO3
|
# generated using pymatgen
data_MgCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35634343
_cell_length_b 5.35634343
_cell_length_c 5.35634435
_cell_angle_alpha 54.75089747
_cell_angle_beta 54.75089747
_cell_angle_gamma 54.75089366
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCoO3
_chemical_formula_sum 'Mg2 Co2 O6'
_cell_volume 95.38042627
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.63960800 0.63960800 0.63960800 1
Mg Mg1 1 0.36039200 0.36039200 0.36039200 1
Co Co2 1 0.83957700 0.83957700 0.83957700 1
Co Co3 1 0.16042300 0.16042300 0.16042300 1
O O4 1 0.56027400 0.95749000 0.21281000 1
O O5 1 0.21281000 0.56027400 0.95749000 1
O O6 1 0.95749000 0.21281000 0.56027400 1
O O7 1 0.04251000 0.78719000 0.43972600 1
O O8 1 0.78719000 0.43972600 0.04251000 1
O O9 1 0.43972600 0.04251000 0.78719000 1
|
# generated using pymatgen
data_MgCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92590037
_cell_length_b 4.92590037
_cell_length_c 13.61691144
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCoO3
_chemical_formula_sum 'Mg6 Co6 O18'
_cell_volume 286.14126425
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.33333333 0.66666667 0.02705867 1.0
Mg Mg1 1 0.33333333 0.66666667 0.30627467 1.0
Mg Mg2 1 0.00000000 0.00000000 0.36039200 1.0
Mg Mg3 1 0.00000000 0.00000000 0.63960800 1.0
Mg Mg4 1 0.66666667 0.33333333 0.69372533 1.0
Mg Mg5 1 0.66666667 0.33333333 0.97294133 1.0
Co Co6 1 0.00000000 0.00000000 0.16042300 1.0
Co Co7 1 0.66666667 0.33333333 0.17291033 1.0
Co Co8 1 0.66666667 0.33333333 0.49375633 1.0
Co Co9 1 0.33333333 0.66666667 0.50624367 1.0
Co Co10 1 0.33333333 0.66666667 0.82708967 1.0
Co Co11 1 0.00000000 0.00000000 0.83957700 1.0
O O12 1 0.69738133 0.65008267 0.08980867 1.0
O O13 1 0.95270133 0.30261867 0.08980867 1.0
O O14 1 0.34991733 0.04729867 0.08980867 1.0
O O15 1 0.31674933 0.28603467 0.24352467 1.0
O O16 1 0.71396533 0.03071467 0.24352467 1.0
O O17 1 0.96928533 0.68325067 0.24352467 1.0
O O18 1 0.36404800 0.98341600 0.42314200 1.0
O O19 1 0.61936800 0.63595200 0.42314200 1.0
O O20 1 0.01658400 0.38063200 0.42314200 1.0
O O21 1 0.98341600 0.61936800 0.57685800 1.0
O O22 1 0.38063200 0.36404800 0.57685800 1.0
O O23 1 0.63595200 0.01658400 0.57685800 1.0
O O24 1 0.03071467 0.31674933 0.75647533 1.0
O O25 1 0.28603467 0.96928533 0.75647533 1.0
O O26 1 0.68325067 0.71396533 0.75647533 1.0
O O27 1 0.65008267 0.95270133 0.91019133 1.0
O O28 1 0.04729867 0.69738133 0.91019133 1.0
O O29 1 0.30261867 0.34991733 0.91019133 1.0
|
[
[
3.821637958452811,
2.6037540520290077,
3.3322628554351508
],
[
2.1533310201290874,
1.4671050554696596,
6.554131535339121
],
[
5.016446530130855,
3.417799676896409,
6.381168312063291
],
[
0.9585224484510441,
0.6530594306022589,
3.5052260787109812
],
[
5.0851462471477475,
2.2807965155947088,
4.88091186788596
],
[
2.7914313901634458,
0.8663195266667914,
3.1941930357040693
],
[
2.4635483278291974,
3.8978068868388993,
4.0938972142021655
],
[
3.5114206507527013,
0.17305222065976855,
5.792497176572106
],
[
3.183537588418453,
3.2045395808318755,
6.692201355070204
],
[
0.889822731434151,
1.7900625919039592,
5.005482522888311
]
] |
[
[
4.374261051019478,
0,
2.2650250203871356
],
[
1.6007079275624205,
4.070859107498667,
2.2650250203871356
],
[
0,
0,
5.35634435
]
] |
[
12,
12,
27,
27,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.837422
| 0
| 0.06609
| 148
| 148
|
[
"Mg",
"Co",
"O"
] |
mp-983426
|
mp-983426
|
PmDyCu2
|
# generated using pymatgen
data_PmDyCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96136665
_cell_length_b 4.96136665
_cell_length_c 4.96136665
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmDyCu2
_chemical_formula_sum 'Pm1 Dy1 Cu2'
_cell_volume 86.35529466
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1
Dy Dy1 1 0.50000000 0.50000000 0.50000000 1
Cu Cu2 1 0.75000000 0.75000000 0.75000000 1
Cu Cu3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_PmDyCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01643200
_cell_length_b 7.01643200
_cell_length_c 7.01643200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmDyCu2
_chemical_formula_sum 'Pm4 Dy4 Cu8'
_cell_volume 345.42117930
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1.0
Pm Pm1 1 0.00000000 0.50000000 0.50000000 1.0
Pm Pm2 1 0.50000000 0.00000000 0.50000000 1.0
Pm Pm3 1 0.50000000 0.50000000 0.00000000 1.0
Dy Dy4 1 0.00000000 0.50000000 0.00000000 1.0
Dy Dy5 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy6 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy7 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu8 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu9 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu10 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu11 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu12 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu13 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu14 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.8644463709259327,
2.0254694532269233,
4.96136665
],
[
1.432223185462966,
1.0127347266134608,
2.480683325
],
[
4.296669556388899,
3.0382041798403847,
7.4420499750000015
]
] |
[
[
4.296669556388899,
0,
2.480683325000001
],
[
1.4322231854629661,
4.050938906453847,
2.4806833250000007
],
[
0,
0,
4.96136665
]
] |
[
61,
66,
29,
29
] |
[
1,
1,
1
] | -0.199352
| 0
| 0.002998
| 225
| 225
|
[
"Cu",
"Dy",
"Pm"
] |
mp-849770
|
mp-849770
|
CoPO4
|
# generated using pymatgen
data_CoPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08148163
_cell_length_b 5.08148163
_cell_length_c 8.76899806
_cell_angle_alpha 76.13824643
_cell_angle_beta 76.13824643
_cell_angle_gamma 63.35840381
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoPO4
_chemical_formula_sum 'Co2 P2 O8'
_cell_volume 194.20222630
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.69894600 0.30422100 0.74746700 1
Co Co1 1 0.30422100 0.69894600 0.24746700 1
P P2 1 0.92683000 0.32246100 0.37422000 1
P P3 1 0.32246100 0.92683000 0.87422000 1
O O4 1 0.69886100 0.43732900 0.25749600 1
O O5 1 0.77710900 0.23083300 0.54074300 1
O O6 1 0.05511000 0.20690600 0.81475600 1
O O7 1 0.56057500 0.03233900 0.88335400 1
O O8 1 0.20690600 0.05511000 0.31475600 1
O O9 1 0.43732900 0.69886100 0.75749600 1
O O10 1 0.03233900 0.56057500 0.38335400 1
O O11 1 0.23083300 0.77710900 0.04074300 1
|
# generated using pymatgen
data_CoPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64870000
_cell_length_b 5.33721000
_cell_length_c 8.76899806
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.35136392
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoPO4
_chemical_formula_sum 'Co4 P4 O16'
_cell_volume 388.40445248
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.49841650 0.80263750 0.74746700 1.0
Co Co1 1 0.49841650 0.19736250 0.24746700 1.0
Co Co2 1 0.99841650 0.30263750 0.74746700 1.0
Co Co3 1 0.99841650 0.69736250 0.24746700 1.0
P P4 1 0.37535450 0.69781550 0.37422000 1.0
P P5 1 0.37535450 0.30218450 0.87422000 1.0
P P6 1 0.87535450 0.19781550 0.37422000 1.0
P P7 1 0.87535450 0.80218450 0.87422000 1.0
O O8 1 0.43190500 0.86923400 0.25749600 1.0
O O9 1 0.49602900 0.72686200 0.54074300 1.0
O O10 1 0.86899200 0.07589800 0.81475600 1.0
O O11 1 0.70354300 0.73588200 0.88335400 1.0
O O12 1 0.86899200 0.92410200 0.31475600 1.0
O O13 1 0.43190500 0.13076600 0.75749600 1.0
O O14 1 0.70354300 0.26411800 0.38335400 1.0
O O15 1 0.49602900 0.27313800 0.04074300 1.0
O O16 1 0.93190500 0.36923400 0.25749600 1.0
O O17 1 0.99602900 0.22686200 0.54074300 1.0
O O18 1 0.36899200 0.57589800 0.81475600 1.0
O O19 1 0.20354300 0.23588200 0.88335400 1.0
O O20 1 0.36899200 0.42410200 0.31475600 1.0
O O21 1 0.93190500 0.63076600 0.75749600 1.0
O O22 1 0.20354300 0.76411800 0.38335400 1.0
O O23 1 0.99602900 0.77313800 0.04074300 1.0
|
[
[
4.048729669853612,
1.3514320915652438,
3.4280272351389742
],
[
2.9091654224632926,
3.123353515439667,
7.812526265138974
],
[
3.4923761178580803,
0.3284602966239562,
6.401392824046409
],
[
1.7475732687073036,
3.041474113903232,
2.0168937940464113
],
[
3.3922164060852382,
1.3518136567588068,
7.562636933817033
],
[
4.250827475853067,
1.0005582065711423,
5.234976402805819
],
[
5.84644860265198,
4.241613361719436,
3.7402632287906785
],
[
5.673234768485462,
1.972579825666017,
2.735885186274601
],
[
6.284681029016819,
3.5602007720470255,
8.12476225879068
],
[
2.637178045838269,
2.5258314003238866,
3.178137903817034
],
[
4.148226573452279,
4.343832432573941,
7.1203842162746
],
[
2.6737381128601108,
3.452792414560058,
9.619475432805817
]
] |
[
[
4.93349172878848,
0,
1.2174214216955042
],
[
2.0465090259185823,
4.489002277216857,
1.2174214216955042
],
[
0,
0,
8.76899806
]
] |
[
27,
27,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.095022
| 1.0727
| 0
| 9
| 9
|
[
"Co",
"O",
"P"
] |
mp-1210126
|
mp-1210126
|
NaSm(CO3)2
|
# generated using pymatgen
data_NaSm(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14467700
_cell_length_b 6.36894500
_cell_length_c 7.08160900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSm(CO3)2
_chemical_formula_sum 'Na2 Sm2 C4 O12'
_cell_volume 232.03716794
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.48234100 0.02784100 1
Na Na1 1 0.00000000 0.51765900 0.52784100 1
Sm Sm2 1 0.50000000 0.13063000 0.32838300 1
Sm Sm3 1 0.50000000 0.86937000 0.82838300 1
C C4 1 0.50000000 0.58020200 0.24295000 1
C C5 1 0.50000000 0.41979800 0.74295000 1
C C6 1 0.00000000 0.03576800 0.99885700 1
C C7 1 0.00000000 0.96423200 0.49885700 1
O O8 1 0.00000000 0.14274100 0.41308100 1
O O9 1 0.00000000 0.85725900 0.91308100 1
O O10 1 0.28709700 0.48246800 0.28029200 1
O O11 1 0.71290300 0.51753200 0.78029200 1
O O12 1 0.28709700 0.51753200 0.78029200 1
O O13 1 0.71290300 0.48246800 0.28029200 1
O O14 1 0.22237500 0.12457100 0.03509900 1
O O15 1 0.77762500 0.87542900 0.53509900 1
O O16 1 0.22237500 0.87542900 0.53509900 1
O O17 1 0.77762500 0.12457100 0.03509900 1
O O18 1 0.50000000 0.23322600 0.66410500 1
O O19 1 0.50000000 0.76677400 0.16410500 1
|
# generated using pymatgen
data_NaSm(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14467700
_cell_length_b 6.36894500
_cell_length_c 7.08160900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSm(CO3)2
_chemical_formula_sum 'Na2 Sm2 C4 O12'
_cell_volume 232.03716794
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.48234100 0.02784100 1.0
Na Na1 1 0.00000000 0.51765900 0.52784100 1.0
Sm Sm2 1 0.50000000 0.13063000 0.32838300 1.0
Sm Sm3 1 0.50000000 0.86937000 0.82838300 1.0
C C4 1 0.50000000 0.58020200 0.24295000 1.0
C C5 1 0.50000000 0.41979800 0.74295000 1.0
C C6 1 0.00000000 0.03576800 0.99885700 1.0
C C7 1 0.00000000 0.96423200 0.49885700 1.0
O O8 1 0.00000000 0.14274100 0.41308100 1.0
O O9 1 0.00000000 0.85725900 0.91308100 1.0
O O10 1 0.28709700 0.48246800 0.28029200 1.0
O O11 1 0.71290300 0.51753200 0.78029200 1.0
O O12 1 0.28709700 0.51753200 0.78029200 1.0
O O13 1 0.71290300 0.48246800 0.28029200 1.0
O O14 1 0.22237500 0.12457100 0.03509900 1.0
O O15 1 0.77762500 0.87542900 0.53509900 1.0
O O16 1 0.22237500 0.87542900 0.53509900 1.0
O O17 1 0.77762500 0.12457100 0.03509900 1.0
O O18 1 0.50000000 0.23322600 0.66410500 1.0
O O19 1 0.50000000 0.76677400 0.16410500 1.0
|
[
[
-1.8810595043075725e-16,
3.072003300245,
0.1971590761690002
],
[
-2.0187945497901974e-16,
3.296941699755,
3.737963576169
],
[
2.5723385,
0.83197528535,
2.325480008247
],
[
2.5723384999999994,
5.53696971465,
5.866284508247
],
[
2.5723384999999994,
3.69527462689,
1.7204769065500005
],
[
2.5723385,
2.67367037311,
5.26128140655
],
[
-1.3948997980696903e-17,
0.22780442476,
7.073514720913
],
[
-3.7603640742908007e-16,
6.14114057524,
3.5327102209130006
],
[
-5.566690675359698e-17,
0.909109578245,
2.925278127329
],
[
-3.3431849865618003e-16,
5.459835421755,
6.466082627329
],
[
1.4770213326689996,
3.07281215626,
1.9849183498280003
],
[
3.6676556673309997,
3.29613284374,
5.525722849828001
],
[
1.4770213326689996,
3.29613284374,
5.525722849828
],
[
3.6676556673309997,
3.07281215626,
1.9849183498280003
],
[
1.1440475478749998,
0.793385847595,
0.24855739429100013
],
[
4.000629452125,
5.575559152405,
3.789361894291001
],
[
1.1440475478749994,
5.575559152405,
3.7893618942910003
],
[
4.000629452125,
0.793385847595,
0.2485573942910003
],
[
2.5723385,
1.48540356657,
4.702931944945
],
[
2.5723384999999994,
4.88354143343,
1.1621274449450005
]
] |
[
[
5.144677,
0,
3.1502061103485034e-16
],
[
-3.89985405409777e-16,
6.368945,
3.89985405409777e-16
],
[
0,
0,
7.081609
]
] |
[
11,
11,
62,
62,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.524114
| 4.676
| 0
| 26
| 26
|
[
"C",
"Na",
"O",
"Sm"
] |
mp-36053
|
mp-36053
|
SiPN3
|
# generated using pymatgen
data_SiPN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30268531
_cell_length_b 5.30268531
_cell_length_c 9.41993379
_cell_angle_alpha 89.90810573
_cell_angle_beta 89.90810573
_cell_angle_gamma 120.22364574
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiPN3
_chemical_formula_sum 'Si4 P4 N12'
_cell_volume 228.86785318
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.68172300 0.99955100 0.00243800 1
Si Si1 1 0.32619100 0.00405100 0.25083700 1
Si Si2 1 0.99955100 0.68172300 0.50243800 1
Si Si3 1 0.00405100 0.32619100 0.75083700 1
P P4 1 0.00617300 0.66353000 0.99723500 1
P P5 1 0.98806100 0.32546500 0.24858500 1
P P6 1 0.66353000 0.00617300 0.49723500 1
P P7 1 0.32546500 0.98806100 0.74858500 1
N N8 1 0.66456600 0.09529700 0.17750200 1
N N9 1 0.08703800 0.65603800 0.17165300 1
N N10 1 0.22646800 0.24709800 0.21854400 1
N N11 1 0.89715800 0.33984400 0.42129200 1
N N12 1 0.34144600 0.92073500 0.42801400 1
N N13 1 0.75344200 0.77612800 0.46760000 1
N N14 1 0.65603800 0.08703800 0.67165300 1
N N15 1 0.09529700 0.66456600 0.67750200 1
N N16 1 0.24709800 0.22646800 0.71854400 1
N N17 1 0.92073500 0.34144600 0.92801400 1
N N18 1 0.33984400 0.89715800 0.92129200 1
N N19 1 0.77612800 0.75344200 0.96760000 1
|
# generated using pymatgen
data_SiPN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28475000
_cell_length_b 9.19485201
_cell_length_c 9.41993379
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.18441252
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiPN3
_chemical_formula_sum 'Si8 P8 N24'
_cell_volume 457.73570672
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.15936300 0.15891400 0.00243800 1.0
Si Si1 1 0.33487900 0.33893000 0.25083700 1.0
Si Si2 1 0.65936300 0.34108600 0.50243800 1.0
Si Si3 1 0.83487900 0.16107000 0.75083700 1.0
Si Si4 1 0.65936300 0.65891400 0.00243800 1.0
Si Si5 1 0.83487900 0.83893000 0.25083700 1.0
Si Si6 1 0.15936300 0.84108600 0.50243800 1.0
Si Si7 1 0.33487900 0.66107000 0.75083700 1.0
P P8 1 0.66514850 0.32867850 0.99723500 1.0
P P9 1 0.84323700 0.16870200 0.24858500 1.0
P P10 1 0.16514850 0.17132150 0.49723500 1.0
P P11 1 0.34323700 0.33129800 0.74858500 1.0
P P12 1 0.16514850 0.82867850 0.99723500 1.0
P P13 1 0.34323700 0.66870200 0.24858500 1.0
P P14 1 0.66514850 0.67132150 0.49723500 1.0
P P15 1 0.84323700 0.83129800 0.74858500 1.0
N N16 1 0.12006850 0.21536550 0.17750200 1.0
N N17 1 0.62846200 0.28450000 0.17165300 1.0
N N18 1 0.76321700 0.01031500 0.21854400 1.0
N N19 1 0.88149900 0.22134300 0.42129200 1.0
N N20 1 0.36890950 0.28964450 0.42801400 1.0
N N21 1 0.23521500 0.01134300 0.46760000 1.0
N N22 1 0.12846200 0.21550000 0.67165300 1.0
N N23 1 0.62006850 0.28463450 0.67750200 1.0
N N24 1 0.26321700 0.48968500 0.71854400 1.0
N N25 1 0.86890950 0.21035550 0.92801400 1.0
N N26 1 0.38149900 0.27865700 0.92129200 1.0
N N27 1 0.73521500 0.48865700 0.96760000 1.0
N N28 1 0.62006850 0.71536550 0.17750200 1.0
N N29 1 0.12846200 0.78450000 0.17165300 1.0
N N30 1 0.26321700 0.51031500 0.21854400 1.0
N N31 1 0.38149900 0.72134300 0.42129200 1.0
N N32 1 0.86890950 0.78964450 0.42801400 1.0
N N33 1 0.73521500 0.51134300 0.46760000 1.0
N N34 1 0.62846200 0.71550000 0.67165300 1.0
N N35 1 0.12006850 0.78463450 0.67750200 1.0
N N36 1 0.76321700 0.98968500 0.71854400 1.0
N N37 1 0.36890950 0.71035550 0.92801400 1.0
N N38 1 0.88149900 0.77865700 0.92129200 1.0
N N39 1 0.23521500 0.98865700 0.96760000 1.0
|
[
[
0.8421892523708067,
1.4611907115419889,
9.399678675844884
],
[
7.054465258657851,
3.1164111900960663,
7.079771477882451
],
[
3.4845505670135015,
3.13623529101911,
4.698216529202106
],
[
4.412103944015157,
1.4810148124650324,
2.3612998345252287
],
[
3.5151253297852323,
3.0221501647655558,
0.03735995815471638
],
[
4.456273655750723,
1.551189922968125,
7.092622585793848
],
[
6.1574866444279275,
1.575275837795542,
4.7558316015119395
],
[
1.8139123411080291,
3.0462360795929735,
2.374150942436626
],
[
5.919251348299742,
1.980253899509145,
7.766928503878122
],
[
3.3212473530459534,
2.6159353954572646,
7.813663717469282
],
[
4.033390150955307,
0.09484489843283551,
7.374245716852148
],
[
4.658477712992441,
2.035216127369762,
5.466384898087606
],
[
1.9495843828083577,
2.663238311597616,
5.394345213735116
],
[
1.2430460332473627,
0.10429720629410144,
5.019173638565688
],
[
5.963608667688649,
1.9814906071038336,
3.112201570826506
],
[
3.276890033657047,
2.617172103051954,
3.0484568605208997
],
[
6.675751465598,
4.502581104128263,
2.6727835702093703
],
[
4.591945697451052,
1.9341876909634825,
0.6928830670923394
],
[
2.0161163983497463,
2.5622098751913365,
0.7479132547303824
],
[
3.885407347890056,
4.493128796266997,
0.3177114919229095
]
] |
[
[
5.2847226292853895,
0,
0.017009496714444593
],
[
2.6423613146426934,
4.5974260025610985,
0.00850474835722155
],
[
0,
0,
9.41993379
]
] |
[
14,
14,
14,
14,
15,
15,
15,
15,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.862285
| 3.7544
| 0.023327
| 9
| 9
|
[
"N",
"P",
"Si"
] |
mp-1096795
|
mp-1096795
|
YAgS2
|
# generated using pymatgen
data_YAgS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36876924
_cell_length_b 7.36876924
_cell_length_c 7.36876912
_cell_angle_alpha 31.45393573
_cell_angle_beta 31.45393573
_cell_angle_gamma 31.45393665
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAgS2
_chemical_formula_sum 'Y1 Ag1 S2'
_cell_volume 96.71604588
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.99956100 0.99956100 0.99956100 1
Ag Ag1 1 0.14878900 0.14878900 0.14878900 1
S S2 1 0.26616200 0.26616200 0.26616200 1
S S3 1 0.74448800 0.74448800 0.74448800 1
|
# generated using pymatgen
data_YAgS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99466193
_cell_length_b 3.99466193
_cell_length_c 20.99563918
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAgS2
_chemical_formula_sum 'Y3 Ag3 S6'
_cell_volume 290.14814127
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.66666667 0.33333333 0.33289433 1.0
Y Y1 1 0.33333333 0.66666667 0.66622767 1.0
Y Y2 1 0.00000000 0.00000000 0.99956100 1.0
Ag Ag3 1 0.00000000 0.00000000 0.14878900 1.0
Ag Ag4 1 0.66666667 0.33333333 0.48212233 1.0
Ag Ag5 1 0.33333333 0.66666667 0.81545567 1.0
S S6 1 0.00000000 0.00000000 0.26616200 1.0
S S7 1 0.66666667 0.33333333 0.07782133 1.0
S S8 1 0.66666667 0.33333333 0.59949533 1.0
S S9 1 0.33333333 0.66666667 0.41115467 1.0
S S10 1 0.33333333 0.66666667 0.93282867 1.0
S S11 1 0.00000000 0.00000000 0.74448800 1.0
|
[
[
5.612761967054598,
3.411953642042941,
2.1742882004205133
],
[
0.8354840177999008,
0.5078841315796905,
4.401801422446102
],
[
1.4945600625426423,
0.9085312504923996,
2.0612930544552306
],
[
4.180469157288593,
2.5412741624145645,
7.260641032405173
]
] |
[
[
3.8451188178306617,
0,
1.0827671005018578
],
[
1.7701082338996457,
3.413452147535709,
1.082767100501858
],
[
0,
0,
7.36876912
]
] |
[
39,
47,
16,
16
] |
[
1,
1,
1
] | -1.556601
| 1.7526
| 0.014987
| 160
| 160
|
[
"Ag",
"S",
"Y"
] |
mp-864629
|
mp-864629
|
Pm2TlCd
|
# generated using pymatgen
data_Pm2TlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46708235
_cell_length_b 5.46708235
_cell_length_c 5.46708235
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2TlCd
_chemical_formula_sum 'Pm2 Tl1 Cd1'
_cell_volume 115.54518391
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.25000000 0.25000000 0.25000000 1
Pm Pm1 1 0.75000000 0.75000000 0.75000000 1
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
Cd Cd3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Pm2TlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73162201
_cell_length_b 7.73162201
_cell_length_c 7.73162201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2TlCd
_chemical_formula_sum 'Pm8 Tl4 Cd4'
_cell_volume 462.18073670
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.75000000 0.25000000 0.75000000 1.0
Pm Pm1 1 0.75000000 0.25000000 0.25000000 1.0
Pm Pm2 1 0.75000000 0.75000000 0.25000000 1.0
Pm Pm3 1 0.75000000 0.75000000 0.75000000 1.0
Pm Pm4 1 0.25000000 0.25000000 0.25000000 1.0
Pm Pm5 1 0.25000000 0.25000000 0.75000000 1.0
Pm Pm6 1 0.25000000 0.75000000 0.75000000 1.0
Pm Pm7 1 0.25000000 0.75000000 0.25000000 1.0
Tl Tl8 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd12 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd13 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd14 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.734632199681528,
3.347890534818988,
8.200623525
],
[
1.5782107332271758,
1.1159635116063291,
2.7335411749999987
],
[
0,
0,
0
],
[
3.156421466454352,
2.231927023212659,
5.46708235
]
] |
[
[
4.734632199681528,
0,
2.7335411750000005
],
[
1.5782107332271758,
4.4638540464253165,
2.733541175
],
[
0,
0,
5.467082349999999
]
] |
[
61,
61,
81,
48
] |
[
1,
1,
1
] | -0.351043
| 0
| 0
| 225
| 225
|
[
"Pm",
"Tl",
"Cd"
] |
mp-776435
|
mp-776435
|
LaTiNO2
|
# generated using pymatgen
data_LaTiNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61057200
_cell_length_b 5.62135954
_cell_length_c 7.94823679
_cell_angle_alpha 89.97998667
_cell_angle_beta 89.92209647
_cell_angle_gamma 89.27620022
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTiNO2
_chemical_formula_sum 'La4 Ti4 N4 O8'
_cell_volume 250.65952949
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50587100 0.99284200 0.26210700 1
La La1 1 0.00720900 0.49333500 0.26331900 1
La La2 1 0.50749300 0.99441900 0.74487300 1
La La3 1 0.00609800 0.49490700 0.74456100 1
Ti Ti4 1 0.00615000 0.99559700 0.01601300 1
Ti Ti5 1 0.50516100 0.49303800 0.98778300 1
Ti Ti6 1 0.00530200 0.98109400 0.50081400 1
Ti Ti7 1 0.50438900 0.51219500 0.50810100 1
N N8 1 0.04996800 0.95337300 0.24493300 1
N N9 1 0.24961800 0.75195400 0.54894400 1
N N10 1 0.74936400 0.75005600 0.49984600 1
N N11 1 0.54707800 0.44766800 0.75355800 1
O O12 1 0.74586100 0.75434600 0.99718600 1
O O13 1 0.24720800 0.25241300 0.99795100 1
O O14 1 0.43875200 0.55467700 0.24551600 1
O O15 1 0.74729100 0.25371900 0.05537300 1
O O16 1 0.24539400 0.25374900 0.49710500 1
O O17 1 0.74425800 0.25138500 0.44171000 1
O O18 1 0.24624800 0.75309600 0.94229600 1
O O19 1 0.94134900 0.06607700 0.74807100 1
|
# generated using pymatgen
data_LaTiNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61057200
_cell_length_b 5.62135954
_cell_length_c 7.94823679
_cell_angle_alpha 89.97998667
_cell_angle_beta 89.92209647
_cell_angle_gamma 89.27620022
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTiNO2
_chemical_formula_sum 'La4 Ti4 N4 O8'
_cell_volume 250.65952981
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50587100 0.99284200 0.26210700 1.0
La La1 1 0.00720900 0.49333500 0.26331900 1.0
La La2 1 0.50749300 0.99441900 0.74487300 1.0
La La3 1 0.00609800 0.49490700 0.74456100 1.0
Ti Ti4 1 0.00615000 0.99559700 0.01601300 1.0
Ti Ti5 1 0.50516100 0.49303800 0.98778300 1.0
Ti Ti6 1 0.00530200 0.98109400 0.50081400 1.0
Ti Ti7 1 0.50438900 0.51219500 0.50810100 1.0
N N8 1 0.04996800 0.95337300 0.24493300 1.0
N N9 1 0.24961800 0.75195400 0.54894400 1.0
N N10 1 0.74936400 0.75005600 0.49984600 1.0
N N11 1 0.54707800 0.44766800 0.75355800 1.0
O O12 1 0.74586100 0.75434600 0.99718600 1.0
O O13 1 0.24720800 0.25241300 0.99795100 1.0
O O14 1 0.43875200 0.55467700 0.24551600 1.0
O O15 1 0.74729100 0.25371900 0.05537300 1.0
O O16 1 0.24539400 0.25374900 0.49710500 1.0
O O17 1 0.74425800 0.25138500 0.44171000 1.0
O O18 1 0.24624800 0.75309600 0.94229600 1.0
O O19 1 0.94134900 0.06607700 0.74807100 1.0
|
[
[
2.9087231621497254,
5.5806762152811,
2.0890970356788605
],
[
0.07547750298561805,
2.7729919772387768,
2.0939454367332493
],
[
2.9179354817615715,
5.589540391445584,
5.926250987824891
],
[
0.06935578845326786,
2.78182804884979,
5.91896541738985
],
[
0.10520073150160775,
5.59616182424315,
0.1292769182459765
],
[
2.869249379576348,
2.7713225667626498,
7.855954918871308
],
[
0.09941313608263512,
5.514641756447648,
3.982555116160762
],
[
2.8662783298298495,
2.8790023529281625,
4.043360525127302
],
[
0.34804628965614015,
5.358824491098471,
1.9490386434490627
],
[
1.4538935140131422,
4.226666280017852,
4.366517603777332
],
[
4.257617063026602,
4.215997791520585,
3.980083680157367
],
[
3.101205857805336,
2.5163018485745563,
5.994509836839502
],
[
4.2382678734946895,
4.240111498397969,
7.933041466069365
],
[
1.4049004430642733,
1.4187909310119315,
7.934332310405819
],
[
2.5010341345302427,
3.117789881031901,
1.955855467834138
],
[
4.210742263993379,
1.4261318403783334,
0.4463166416330332
],
[
1.3948177420804424,
1.4263004676991544,
3.9534784921866
],
[
4.193559681251766,
1.41301263481847,
3.5169868781203237
],
[
1.4350669954382402,
4.233085360030433,
7.492948975766732
],
[
5.286193481393059,
0.3714129159293515,
5.953156307938497
]
] |
[
[
5.610566813837904,
0,
0.00762854145907748
],
[
0.07100839556216484,
5.620910694028959,
0.0019635324310269984
],
[
0,
0,
7.94823679
]
] |
[
57,
57,
57,
57,
22,
22,
22,
22,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.033494
| 1.1275
| 0.045914
| 1
| 1
|
[
"La",
"N",
"O",
"Ti"
] |
mp-1217237
|
mp-1217237
|
Ti2Al2CrCuS8
|
# generated using pymatgen
data_Ti2Al2CrCuS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00601233
_cell_length_b 7.00601233
_cell_length_c 7.17713941
_cell_angle_alpha 60.58483012
_cell_angle_beta 60.58483012
_cell_angle_gamma 59.80827826
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2Al2CrCuS8
_chemical_formula_sum 'Ti2 Al2 Cr1 Cu1 S8'
_cell_volume 250.90951725
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.48587700 0.03469400 0.99318500 1
Ti Ti1 1 0.03469400 0.48587700 0.99318500 1
Al Al2 1 0.86873800 0.86873800 0.38641300 1
Al Al3 1 0.49622900 0.49622900 0.50952200 1
Cr Cr4 1 0.49094400 0.49094400 0.99617700 1
Cu Cu5 1 0.12698000 0.12698000 0.61797900 1
S S6 1 0.25614200 0.25614200 0.24254100 1
S S7 1 0.25627600 0.25627600 0.74963100 1
S S8 1 0.26411700 0.73138100 0.75125100 1
S S9 1 0.73138100 0.26411700 0.75125100 1
S S10 1 0.73888800 0.73888800 0.77423700 1
S S11 1 0.74147200 0.74147200 0.24509600 1
S S12 1 0.73800000 0.27026300 0.24476600 1
S S13 1 0.27026300 0.73800000 0.24476600 1
|
# generated using pymatgen
data_Ti2Al2CrCuS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.14647400
_cell_length_b 6.98570000
_cell_length_c 7.17713941
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.51115476
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2Al2CrCuS8
_chemical_formula_sum 'Ti4 Al4 Cr2 Cu2 S16'
_cell_volume 501.81903410
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.23971450 0.27440850 0.99318500 1.0
Ti Ti1 1 0.23971450 0.72559150 0.99318500 1.0
Ti Ti2 1 0.73971450 0.77440850 0.99318500 1.0
Ti Ti3 1 0.73971450 0.22559150 0.99318500 1.0
Al Al4 1 0.13126200 0.00000000 0.38641300 1.0
Al Al5 1 0.00377100 0.50000000 0.50952200 1.0
Al Al6 1 0.63126200 0.50000000 0.38641300 1.0
Al Al7 1 0.50377100 0.00000000 0.50952200 1.0
Cr Cr8 1 0.00905600 0.50000000 0.99617700 1.0
Cr Cr9 1 0.50905600 0.00000000 0.99617700 1.0
Cu Cu10 1 0.87302000 0.00000000 0.61797900 1.0
Cu Cu11 1 0.37302000 0.50000000 0.61797900 1.0
S S12 1 0.74385800 0.00000000 0.24254100 1.0
S S13 1 0.24372400 0.50000000 0.74963100 1.0
S S14 1 0.00225100 0.73363200 0.75125100 1.0
S S15 1 0.00225100 0.26636800 0.75125100 1.0
S S16 1 0.26111200 0.00000000 0.77423700 1.0
S S17 1 0.75852800 0.50000000 0.24509600 1.0
S S18 1 0.99586850 0.26613150 0.24476600 1.0
S S19 1 0.99586850 0.73386850 0.24476600 1.0
S S20 1 0.24385800 0.50000000 0.24254100 1.0
S S21 1 0.74372400 0.00000000 0.74963100 1.0
S S22 1 0.50225100 0.23363200 0.75125100 1.0
S S23 1 0.50225100 0.76636800 0.75125100 1.0
S S24 1 0.76111200 0.50000000 0.77423700 1.0
S S25 1 0.25852800 0.00000000 0.24509600 1.0
S S26 1 0.49586850 0.76613150 0.24476600 1.0
S S27 1 0.49586850 0.23386850 0.24476600 1.0
|
[
[
1.2306223138460282,
2.796449224390833,
8.882475774782215
],
[
3.9814619324662233,
2.796449224390833,
10.420951630779069
],
[
7.132848802234679,
5.03862243324396,
8.713348019256864
],
[
4.069258282270062,
2.8641744530135544,
7.035440613146846
],
[
3.039232879760715,
0.12615089078119834,
8.87715601892551
],
[
1.0425872721671836,
0.7364946079020299,
5.291520048603537
],
[
2.0755348100457214,
1.4100316684422274,
3.444579779715576
],
[
3.1088558278796734,
4.243276580055221,
8.75266816082606
],
[
4.989968716673175,
1.4564777406532596,
8.732782895475335
],
[
2.1410840655339554,
1.4564777406532596,
7.139472902907985
],
[
6.072631248626628,
4.301765504570598,
10.609047870153693
],
[
5.090704295003946,
1.5640755074928034,
5.20906540604984
],
[
3.2133192660664123,
4.295922363242415,
5.218900505035114
],
[
6.065087773954684,
4.295922363242415,
6.813823366615451
]
] |
[
[
6.0969487294960025,
0,
3.409871063397458
],
[
2.0958505907011573,
5.751123354510971,
3.4082545724708
],
[
0,
0,
7.155696443031469
]
] |
[
22,
22,
13,
13,
24,
29,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.308735
| 0
| 0.035391
| 8
| 8
|
[
"Al",
"Cr",
"Cu",
"S",
"Ti"
] |
mp-1224776
|
mp-1224776
|
Gd3Sc2S7
|
# generated using pymatgen
data_Gd3Sc2S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53070767
_cell_length_b 6.53070767
_cell_length_c 11.49118489
_cell_angle_alpha 75.55429136
_cell_angle_beta 75.55429136
_cell_angle_gamma 33.80155795
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd3Sc2S7
_chemical_formula_sum 'Gd3 Sc2 S7'
_cell_volume 263.22187781
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.30526900 0.30526900 0.79744800 1
Gd Gd1 1 0.69473100 0.69473100 0.20255200 1
Gd Gd2 1 0.00000000 0.00000000 0.00000000 1
Sc Sc3 1 0.11228500 0.11228500 0.57011800 1
Sc Sc4 1 0.88771500 0.88771500 0.42988200 1
S S5 1 0.26448500 0.26448500 0.36424900 1
S S6 1 0.73551500 0.73551500 0.63575100 1
S S7 1 0.66253200 0.66253200 0.94630900 1
S S8 1 0.33746800 0.33746800 0.05369100 1
S S9 1 0.97106200 0.97106200 0.77377500 1
S S10 1 0.02893800 0.02893800 0.22622500 1
S S11 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Gd3Sc2S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.49728800
_cell_length_b 3.79715200
_cell_length_c 11.49118489
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.11298119
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd3Sc2S7
_chemical_formula_sum 'Gd6 Sc4 S14'
_cell_volume 526.44375572
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.80526900 0.50000000 0.20255200 1.0
Gd Gd1 1 0.69473100 0.00000000 0.79744800 1.0
Gd Gd2 1 0.00000000 0.00000000 0.00000000 1.0
Gd Gd3 1 0.30526900 0.00000000 0.20255200 1.0
Gd Gd4 1 0.19473100 0.50000000 0.79744800 1.0
Gd Gd5 1 0.50000000 0.50000000 0.00000000 1.0
Sc Sc6 1 0.61228500 0.50000000 0.42988200 1.0
Sc Sc7 1 0.88771500 0.00000000 0.57011800 1.0
Sc Sc8 1 0.11228500 0.00000000 0.42988200 1.0
Sc Sc9 1 0.38771500 0.50000000 0.57011800 1.0
S S10 1 0.76448500 0.50000000 0.63575100 1.0
S S11 1 0.73551500 0.00000000 0.36424900 1.0
S S12 1 0.66253200 0.00000000 0.05369100 1.0
S S13 1 0.83746800 0.50000000 0.94630900 1.0
S S14 1 0.97106200 0.00000000 0.22622500 1.0
S S15 1 0.52893800 0.50000000 0.77377500 1.0
S S16 1 0.00000000 0.50000000 0.50000000 1.0
S S17 1 0.26448500 0.00000000 0.63575100 1.0
S S18 1 0.23551500 0.50000000 0.36424900 1.0
S S19 1 0.16253200 0.50000000 0.05369100 1.0
S S20 1 0.33746800 0.00000000 0.94630900 1.0
S S21 1 0.47106200 0.50000000 0.22622500 1.0
S S22 1 0.02893800 0.00000000 0.77377500 1.0
S S23 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
1.898576000148543,
2.3494395653699414,
8.52912387382998
],
[
-4.378803256807746e-16,
3.6830862404081346,
1.332894282751252
],
[
0,
0,
0
],
[
1.898576000148543,
4.677801485574493,
5.288026587022104
],
[
-1.249895503483639e-17,
1.354724320203582,
4.5739915695591264
],
[
1.898576000148543,
2.8415006302956463,
3.4182661985553673
],
[
6.934336952645912e-17,
3.191025175482428,
6.443751958025862
],
[
-6.229667371535412e-17,
4.0715688372486305,
9.774628403684279
],
[
1.8985760001485432,
1.9609569685294443,
0.08738975289695146
],
[
4.277896857910877e-16,
0.34913846353521344,
8.797301934396405
],
[
1.898576000148543,
5.683387342242863,
1.0647162221848259
],
[
1.898576000148543,
0,
5.745592445
]
] |
[
[
3.797152000297086,
0,
2.325085021519898e-16
],
[
-1.898576000148543,
6.032525805778075,
-1.629166733418769
],
[
0,
0,
11.49118489
]
] |
[
64,
64,
64,
21,
21,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.317942
| 0
| 0
| 12
| 12
|
[
"Gd",
"S",
"Sc"
] |
mp-1206201
|
mp-1206201
|
Gd2Co2I
|
# generated using pymatgen
data_Gd2Co2I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96916549
_cell_length_b 3.96916549
_cell_length_c 17.22114300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999151
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2Co2I
_chemical_formula_sum 'Gd4 Co4 I2'
_cell_volume 234.95844295
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.10336900 1
Gd Gd1 1 0.00000000 0.00000000 0.89663100 1
Gd Gd2 1 0.00000000 0.00000000 0.60336900 1
Gd Gd3 1 0.00000000 0.00000000 0.39663100 1
Co Co4 1 0.33333300 0.66666700 0.50156000 1
Co Co5 1 0.66666700 0.33333300 0.49844000 1
Co Co6 1 0.66666700 0.33333300 0.00156000 1
Co Co7 1 0.33333300 0.66666700 0.99844000 1
I I8 1 0.33333300 0.66666700 0.25000000 1
I I9 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_Gd2Co2I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96916549
_cell_length_b 3.96916549
_cell_length_c 17.22114300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2Co2I
_chemical_formula_sum 'Gd4 Co4 I2'
_cell_volume 234.95842275
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.10336900 1.0
Gd Gd1 1 0.00000000 0.00000000 0.89663100 1.0
Gd Gd2 1 0.00000000 0.00000000 0.60336900 1.0
Gd Gd3 1 0.00000000 0.00000000 0.39663100 1.0
Co Co4 1 0.33333333 0.66666667 0.50156000 1.0
Co Co5 1 0.66666667 0.33333333 0.49844000 1.0
Co Co6 1 0.66666667 0.33333333 0.00156000 1.0
Co Co7 1 0.33333333 0.66666667 0.99844000 1.0
I I8 1 0.33333333 0.66666667 0.25000000 1.0
I I9 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
0,
0,
15.441010669233
],
[
0,
0,
1.7801323307670027
],
[
0,
0,
6.830439169233
],
[
0,
0,
10.390703830767002
],
[
1.984582999674165,
1.1457993330427663,
8.583706516920001
],
[
5.932600337155766e-16,
2.291598666085533,
8.637436483080002
],
[
5.932600337155766e-16,
2.291598666085533,
17.194278016920002
],
[
1.984582999674165,
1.1457993330427663,
0.02686498308000093
],
[
1.984582999674165,
1.1457993330427663,
12.915857250000002
],
[
5.932600337155766e-16,
2.291598666085533,
4.305285750000001
]
] |
[
[
3.9691659993483293,
0,
1.1243732180264887e-15
],
[
-1.9845829996741644,
3.437397999128299,
2.430412906307318e-16
],
[
0,
0,
17.221143
]
] |
[
64,
64,
64,
64,
27,
27,
27,
27,
53,
53
] |
[
1,
1,
1
] | -0.687956
| 0
| 0
| 194
| 194
|
[
"Co",
"Gd",
"I"
] |
mp-36539
|
mp-36539
|
KBiSe2
|
# generated using pymatgen
data_KBiSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77709613
_cell_length_b 7.77709613
_cell_length_c 7.77709613
_cell_angle_alpha 133.21577064
_cell_angle_beta 133.21577064
_cell_angle_gamma 68.31549584
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBiSe2
_chemical_formula_sum 'K2 Bi2 Se4'
_cell_volume 245.41772237
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
K K1 1 0.75000000 0.25000000 0.50000000 1
Bi Bi2 1 0.50000000 0.50000000 0.00000000 1
Bi Bi3 1 0.25000000 0.75000000 0.50000000 1
Se Se4 1 0.72782600 0.72782600 0.00000000 1
Se Se5 1 0.47782600 0.97782600 0.50000000 1
Se Se6 1 0.27217400 0.27217400 0.00000000 1
Se Se7 1 0.02217400 0.52217400 0.50000000 1
|
# generated using pymatgen
data_KBiSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17535000
_cell_length_b 6.17535000
_cell_length_c 12.87101401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBiSe2
_chemical_formula_sum 'K4 Bi4 Se8'
_cell_volume 490.83544551
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1.0
K K1 1 0.50000000 0.00000000 0.75000000 1.0
K K2 1 0.50000000 0.50000000 0.50000000 1.0
K K3 1 0.00000000 0.50000000 0.25000000 1.0
Bi Bi4 1 0.50000000 0.50000000 0.00000000 1.0
Bi Bi5 1 0.00000000 0.50000000 0.75000000 1.0
Bi Bi6 1 0.00000000 0.00000000 0.50000000 1.0
Bi Bi7 1 0.50000000 0.00000000 0.25000000 1.0
Se Se8 1 0.50000000 0.50000000 0.77217400 1.0
Se Se9 1 0.00000000 0.50000000 0.52217400 1.0
Se Se10 1 0.00000000 0.00000000 0.72782600 1.0
Se Se11 1 0.00000000 0.50000000 0.97782600 1.0
Se Se12 1 0.00000000 0.00000000 0.27217400 1.0
Se Se13 1 0.50000000 0.00000000 0.02217400 1.0
Se Se14 1 0.50000000 0.50000000 0.22782600 1.0
Se Se15 1 0.50000000 0.00000000 0.47782600 1.0
|
[
[
0,
0,
0
],
[
3.985703834328534,
1.3919205419669574,
1.4368008431171626
],
[
2.303614162713507,
2.7838410839339147,
-2.4517472219592378
],
[
0.6215244910984805,
4.175761625900872,
1.4368008429643626
],
[
3.3532605631822423,
4.05230384151057,
-0.025241341312648064
],
[
1.6711708915672159,
5.444224383477528,
3.8633067236109517
],
[
1.2539677622447722,
1.5153783263572584,
2.8988430273941734
],
[
-0.42812190937025446,
2.907298868324216,
-0.9897050376822271
]
] |
[
[
5.6677935059435605,
0,
-2.451747221806438
],
[
-1.0605651805165461,
5.567682167867829,
-2.4517472221120373
],
[
0,
0,
7.77709613
]
] |
[
19,
19,
83,
83,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.911282
| 1.0923
| 0.054311
| 141
| 141
|
[
"Bi",
"K",
"Se"
] |
mp-27577
|
mp-27577
|
Cd2As3I
|
# generated using pymatgen
data_Cd2As3I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51451293
_cell_length_b 6.51451293
_cell_length_c 8.16463279
_cell_angle_alpha 82.99133962
_cell_angle_beta 82.99133962
_cell_angle_gamma 97.33773639
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd2As3I
_chemical_formula_sum 'Cd4 As6 I2'
_cell_volume 337.74346166
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.11162900 0.40160000 0.78570300 1
Cd Cd1 1 0.59840000 0.88837100 0.71429700 1
Cd Cd2 1 0.40160000 0.11162900 0.28570300 1
Cd Cd3 1 0.88837100 0.59840000 0.21429700 1
As As4 1 0.67184000 0.57647100 0.52638600 1
As As5 1 0.57647100 0.67184000 0.02638600 1
As As6 1 0.29092800 0.70907200 0.25000000 1
As As7 1 0.70907200 0.29092800 0.75000000 1
As As8 1 0.32816000 0.42352900 0.47361400 1
As As9 1 0.42352900 0.32816000 0.97361400 1
I I10 1 0.87276800 0.12723200 0.25000000 1
I I11 1 0.12723200 0.87276800 0.75000000 1
|
# generated using pymatgen
data_Cd2As3I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.60449599
_cell_length_b 9.78356599
_cell_length_c 8.16463279
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.64732188
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd2As3I
_chemical_formula_sum 'Cd8 As12 I4'
_cell_volume 675.48692205
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.25661450 0.14498550 0.21429700 1.0
Cd Cd1 1 0.74338550 0.14498550 0.28570300 1.0
Cd Cd2 1 0.25661450 0.85501450 0.71429700 1.0
Cd Cd3 1 0.74338550 0.85501450 0.78570300 1.0
Cd Cd4 1 0.75661450 0.64498550 0.21429700 1.0
Cd Cd5 1 0.24338550 0.64498550 0.28570300 1.0
Cd Cd6 1 0.75661450 0.35501450 0.71429700 1.0
Cd Cd7 1 0.24338550 0.35501450 0.78570300 1.0
As As8 1 0.62415550 0.95231550 0.47361400 1.0
As As9 1 0.62415550 0.04768450 0.97361400 1.0
As As10 1 0.50000000 0.20907200 0.75000000 1.0
As As11 1 0.50000000 0.79092800 0.25000000 1.0
As As12 1 0.37584450 0.04768450 0.52638600 1.0
As As13 1 0.37584450 0.95231550 0.02638600 1.0
As As14 1 0.12415550 0.45231550 0.47361400 1.0
As As15 1 0.12415550 0.54768450 0.97361400 1.0
As As16 1 0.00000000 0.70907200 0.75000000 1.0
As As17 1 0.00000000 0.29092800 0.25000000 1.0
As As18 1 0.87584450 0.54768450 0.52638600 1.0
As As19 1 0.87584450 0.45231550 0.02638600 1.0
I I20 1 0.50000000 0.62723200 0.75000000 1.0
I I21 1 0.50000000 0.37276800 0.25000000 1.0
I I22 1 0.00000000 0.12723200 0.75000000 1.0
I I23 1 0.00000000 0.87276800 0.25000000 1.0
|
[
[
5.183953657244215,
3.8283997788732234,
5.233147045208151
],
[
2.4921937199130966,
0.7141718564770035,
5.424008645308545
],
[
3.0376343457093813,
5.683555046720228,
1.1508306502081498
],
[
0.3458744083782624,
2.569327124324008,
1.341692250308544
],
[
1.7254023649244405,
2.7096228775842204,
3.7002332547596093
],
[
2.431308563895254,
2.0994780605532033,
-0.38208314024039136
],
[
4.3124317883840755,
1.861277892493364,
1.2462614502583473
],
[
1.2173962772384013,
4.536449010703866,
5.328577845258347
],
[
3.804425700698037,
3.688104025613011,
2.874606040757085
],
[
3.098519501727224,
4.2982488426440275,
6.956922435757085
],
[
0.005744470605992883,
5.583731313849641,
1.2462614502583473
],
[
5.524083595016485,
0.8139955893475902,
5.328577845258348
]
] |
[
[
6.465834662003184,
0,
-0.7948967472416534
],
[
-0.9360065963807063,
6.397726903197231,
-0.7948967472416534
],
[
0,
0,
8.16463279
]
] |
[
48,
48,
48,
48,
33,
33,
33,
33,
33,
33,
53,
53
] |
[
1,
1,
1
] | -0.270382
| 0.8108
| 0.005194
| 15
| 15
|
[
"Cd",
"As",
"I"
] |
mp-862559
|
mp-862559
|
LaCd3
|
# generated using pymatgen
data_LaCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26395461
_cell_length_b 5.26395461
_cell_length_c 5.26395461
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCd3
_chemical_formula_sum 'La1 Cd3'
_cell_volume 103.13864211
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.50000000 1
Cd Cd1 1 0.75000000 0.75000000 0.75000000 1
Cd Cd2 1 0.25000000 0.25000000 0.25000000 1
Cd Cd3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_LaCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44435600
_cell_length_b 7.44435600
_cell_length_c 7.44435600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCd3
_chemical_formula_sum 'La4 Cd12'
_cell_volume 412.55456864
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.50000000 0.00000000 1.0
La La1 1 0.00000000 0.00000000 0.50000000 1.0
La La2 1 0.50000000 0.50000000 0.50000000 1.0
La La3 1 0.50000000 0.00000000 0.00000000 1.0
Cd Cd4 1 0.75000000 0.25000000 0.25000000 1.0
Cd Cd5 1 0.75000000 0.25000000 0.75000000 1.0
Cd Cd6 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd7 1 0.75000000 0.75000000 0.75000000 1.0
Cd Cd8 1 0.75000000 0.75000000 0.25000000 1.0
Cd Cd9 1 0.00000000 0.50000000 0.50000000 1.0
Cd Cd10 1 0.25000000 0.25000000 0.75000000 1.0
Cd Cd11 1 0.25000000 0.25000000 0.25000000 1.0
Cd Cd12 1 0.50000000 0.00000000 0.50000000 1.0
Cd Cd13 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd14 1 0.25000000 0.75000000 0.75000000 1.0
Cd Cd15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.039145611085472,
2.149000470611871,
5.263954610000001
],
[
1.5195728055427364,
1.0745002353059363,
2.6319773050000013
],
[
4.558718416628208,
3.2235007059178065,
7.895931915
],
[
0,
0,
0
]
] |
[
[
4.558718416628208,
0,
2.631977305
],
[
1.519572805542736,
4.298000941223742,
2.6319773050000004
],
[
0,
0,
5.26395461
]
] |
[
57,
48,
48,
48
] |
[
1,
1,
1
] | -0.327047
| 0
| 0
| 225
| 225
|
[
"Cd",
"La"
] |
mp-9850
|
mp-9850
|
DyP5
|
# generated using pymatgen
data_DyP5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.42952700
_cell_length_b 4.95273600
_cell_length_c 5.35742070
_cell_angle_alpha 77.78254553
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyP5
_chemical_formula_sum 'Dy2 P10'
_cell_volume 244.53532749
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.25000000 0.99591900 0.34673600 1
Dy Dy1 1 0.75000000 0.00408100 0.65326400 1
P P2 1 0.25000000 0.72410600 0.89309900 1
P P3 1 0.75000000 0.27589400 0.10690100 1
P P4 1 0.40737000 0.38381500 0.95543300 1
P P5 1 0.90737000 0.61618500 0.04456700 1
P P6 1 0.59263000 0.61618500 0.04456700 1
P P7 1 0.09263000 0.38381500 0.95543300 1
P P8 1 0.47127200 0.28573200 0.59501700 1
P P9 1 0.97127200 0.71426800 0.40498300 1
P P10 1 0.52872800 0.71426800 0.40498300 1
P P11 1 0.02872800 0.28573200 0.59501700 1
|
# generated using pymatgen
data_DyP5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95273600
_cell_length_b 9.42952700
_cell_length_c 5.35742070
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.21745447
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyP5
_chemical_formula_sum 'Dy2 P10'
_cell_volume 244.53532767
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00408100 0.75000000 0.34673600 1.0
Dy Dy1 1 0.99591900 0.25000000 0.65326400 1.0
P P2 1 0.27589400 0.75000000 0.89309900 1.0
P P3 1 0.72410600 0.25000000 0.10690100 1.0
P P4 1 0.61618500 0.59263000 0.95543300 1.0
P P5 1 0.38381500 0.09263000 0.04456700 1.0
P P6 1 0.38381500 0.40737000 0.04456700 1.0
P P7 1 0.61618500 0.90737000 0.95543300 1.0
P P8 1 0.71426800 0.52872800 0.59501700 1.0
P P9 1 0.28573200 0.02872800 0.40498300 1.0
P P10 1 0.28573200 0.47127200 0.40498300 1.0
P P11 1 0.71426800 0.97127200 0.59501700 1.0
|
[
[
-0.37290017154921695,
1.8155384764485527,
7.07214525
],
[
4.191885170311339,
3.4205445274753346,
2.3573817500000005
],
[
0.3538782605294527,
4.676340494721421,
7.07214525
],
[
3.4651067382326697,
0.5597425092024675,
2.3573817500000005
],
[
1.9685785117942913,
5.002726492688011,
5.58822058601
],
[
1.8504064869678314,
0.23335651123587592,
0.873457086009999
],
[
1.8504064869678314,
0.23335651123587595,
3.8413064139900004
],
[
1.9685785117942913,
5.002726492688011,
8.556069913990001
],
[
2.862979717744442,
3.11555840074578,
4.9856549516560005
],
[
0.9560052810176803,
2.1205246031781075,
0.27089145165600104
],
[
0.9560052810176803,
2.1205246031781075,
4.443872048344001
],
[
2.862979717744442,
3.11555840074578,
9.158635548344002
]
] |
[
[
4.952736,
0,
3.0326761447109325e-16
],
[
-1.1337510012378769,
5.236083003923888,
3.280474055970386e-16
],
[
0,
0,
9.429527
]
] |
[
66,
66,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.532987
| 0.1471
| 0.004073
| 11
| 11
|
[
"Dy",
"P"
] |
mp-1184919
|
mp-1184919
|
K3Na
|
# generated using pymatgen
data_K3Na
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.04368392
_cell_length_b 9.04368392
_cell_length_c 7.09724100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999944
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Na
_chemical_formula_sum 'K6 Na2'
_cell_volume 502.70237570
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.82830900 0.17169100 0.75000000 1
K K1 1 0.34338200 0.17169100 0.75000000 1
K K2 1 0.82830900 0.65661800 0.75000000 1
K K3 1 0.17169100 0.82830900 0.25000000 1
K K4 1 0.65661800 0.82830900 0.25000000 1
K K5 1 0.17169100 0.34338200 0.25000000 1
Na Na6 1 0.66666700 0.33333300 0.25000000 1
Na Na7 1 0.33333300 0.66666700 0.75000000 1
|
# generated using pymatgen
data_K3Na
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.04368392
_cell_length_b 9.04368392
_cell_length_c 7.09724100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Na
_chemical_formula_sum 'K6 Na2'
_cell_volume 502.70237244
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.82830900 0.17169100 0.75000000 1.0
K K1 1 0.34338200 0.17169100 0.75000000 1.0
K K2 1 0.82830900 0.65661800 0.75000000 1.0
K K3 1 0.17169100 0.82830900 0.25000000 1.0
K K4 1 0.65661800 0.82830900 0.25000000 1.0
K K5 1 0.17169100 0.34338200 0.25000000 1.0
Na Na6 1 0.66666667 0.33333333 0.25000000 1.0
Na Na7 1 0.33333333 0.66666667 0.75000000 1.0
|
[
[
1.7743102499999996,
1.344694224227192,
2.329078690720249
],
[
1.774310250000002,
5.142671614258228,
4.521841909736333
],
[
1.7743102500000005,
1.344694224227192,
6.714605202994089
],
[
5.322930750000003,
6.487365838485419,
2.192763192730421
],
[
5.322930750000001,
2.6893884484543813,
-2.628566222807404e-8
],
[
5.322930750000003,
6.487365838485419,
-2.192763319543418
],
[
5.322930750000001,
2.6106866875708703,
4.521841934483557
],
[
1.7743102500000012,
5.221373375141741,
-5.1032887326639606e-8
]
] |
[
[
7.097241,
0,
4.3458067367136805e-16
],
[
2.998558000421734e-15,
7.8320600627126105,
-4.521842036549329
],
[
0,
0,
9.04368392
]
] |
[
19,
19,
19,
19,
19,
19,
11,
11
] |
[
1,
1,
1
] | 0.025022
| 0
| 0.025022
| 194
| 194
|
[
"K",
"Na"
] |
mp-1187245
|
mp-1187245
|
TiMo2W
|
# generated using pymatgen
data_TiMo2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47984814
_cell_length_b 4.47984814
_cell_length_c 4.47984814
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiMo2W
_chemical_formula_sum 'Ti1 Mo2 W1'
_cell_volume 63.57331817
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.50000000 1
Mo Mo1 1 0.25000000 0.25000000 0.25000000 1
Mo Mo2 1 0.75000000 0.75000000 0.75000000 1
W W3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_TiMo2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33546200
_cell_length_b 6.33546200
_cell_length_c 6.33546200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiMo2W
_chemical_formula_sum 'Ti4 Mo8 W4'
_cell_volume 254.29327233
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti1 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti2 1 0.50000000 0.50000000 0.50000000 1.0
Ti Ti3 1 0.50000000 0.00000000 0.00000000 1.0
Mo Mo4 1 0.75000000 0.25000000 0.75000000 1.0
Mo Mo5 1 0.75000000 0.25000000 0.25000000 1.0
Mo Mo6 1 0.75000000 0.75000000 0.25000000 1.0
Mo Mo7 1 0.75000000 0.75000000 0.75000000 1.0
Mo Mo8 1 0.25000000 0.25000000 0.25000000 1.0
Mo Mo9 1 0.25000000 0.25000000 0.75000000 1.0
Mo Mo10 1 0.25000000 0.75000000 0.75000000 1.0
Mo Mo11 1 0.25000000 0.75000000 0.25000000 1.0
W W12 1 0.00000000 0.00000000 0.00000000 1.0
W W13 1 0.00000000 0.50000000 0.50000000 1.0
W W14 1 0.50000000 0.00000000 0.50000000 1.0
W W15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.586441529557644,
1.8288903446927163,
4.47984814
],
[
3.879662294336466,
2.7433355170390743,
6.71977221
],
[
1.2932207647788216,
0.9144451723463574,
2.23992407
],
[
0,
0,
0
]
] |
[
[
3.879662294336466,
0,
2.2399240700000003
],
[
1.293220764778822,
3.6577806893854325,
2.2399240700000003
],
[
0,
0,
4.47984814
]
] |
[
22,
42,
42,
74
] |
[
1,
1,
1
] | -0.137714
| 0
| 0
| 225
| 225
|
[
"Mo",
"Ti",
"W"
] |
mp-1215674
|
mp-1215674
|
ZnCu(SeO3)2
|
# generated using pymatgen
data_ZnCu(SeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98004100
_cell_length_b 5.28981900
_cell_length_c 9.16967095
_cell_angle_alpha 56.10341106
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCu(SeO3)2
_chemical_formula_sum 'Zn2 Cu2 Se4 O12'
_cell_volume 240.76902743
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.50000000 0.50000000 1
Zn Zn1 1 0.00000000 0.50000000 0.00000000 1
Cu Cu2 1 0.50000000 0.00000000 0.00000000 1
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1
Se Se4 1 0.53548600 0.74326800 0.75203200 1
Se Se5 1 0.03548600 0.25673200 0.74796800 1
Se Se6 1 0.46451400 0.25673200 0.24796800 1
Se Se7 1 0.96451400 0.74326800 0.25203200 1
O O8 1 0.57620200 0.07041000 0.75487500 1
O O9 1 0.07620200 0.92959000 0.74512500 1
O O10 1 0.42379800 0.92959000 0.24512500 1
O O11 1 0.92379800 0.07041000 0.25487500 1
O O12 1 0.69759900 0.46145700 0.92423300 1
O O13 1 0.19759900 0.53854300 0.57576700 1
O O14 1 0.30217400 0.18974800 0.42585400 1
O O15 1 0.80217400 0.81025200 0.07414600 1
O O16 1 0.30240100 0.53854300 0.07576700 1
O O17 1 0.80240100 0.46145700 0.42423300 1
O O18 1 0.69782600 0.81025200 0.57414600 1
O O19 1 0.19782600 0.18974800 0.92585400 1
|
# generated using pymatgen
data_ZnCu(SeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28981900
_cell_length_b 5.98004100
_cell_length_c 9.16967095
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.89658894
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCu(SeO3)2
_chemical_formula_sum 'Zn2 Cu2 Se4 O12'
_cell_volume 240.76902754
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn1 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu2 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1.0
Se Se4 1 0.25673200 0.46451400 0.75203200 1.0
Se Se5 1 0.74326800 0.96451400 0.74796800 1.0
Se Se6 1 0.74326800 0.53548600 0.24796800 1.0
Se Se7 1 0.25673200 0.03548600 0.25203200 1.0
O O8 1 0.92959000 0.42379800 0.75487500 1.0
O O9 1 0.07041000 0.92379800 0.74512500 1.0
O O10 1 0.07041000 0.57620200 0.24512500 1.0
O O11 1 0.92959000 0.07620200 0.25487500 1.0
O O12 1 0.53854300 0.30240100 0.92423300 1.0
O O13 1 0.46145700 0.80240100 0.57576700 1.0
O O14 1 0.81025200 0.69782600 0.42585400 1.0
O O15 1 0.18974800 0.19782600 0.07414600 1.0
O O16 1 0.46145700 0.69759900 0.07576700 1.0
O O17 1 0.53854300 0.19759900 0.42423300 1.0
O O18 1 0.18974800 0.30217400 0.57414600 1.0
O O19 1 0.81025200 0.80217400 0.92585400 1.0
|
[
[
-1.8308595173549843e-16,
2.9900205,
3.806638533558545
],
[
2.6442031984743624,
2.0751338702226744e-33,
-0.0611204414921843
],
[
5.288406396948725,
2.9900205,
7.491036184132721
],
[
2.6442031984743624,
0,
3.7455180920663604
],
[
2.669058708540021,
2.7778127650739997,
1.8261541141366804
],
[
5.263550886883066,
5.767833265074,
1.7971230949453125
],
[
2.6193476884087037,
3.2022282349260007,
5.664882069996041
],
[
0.024855510065658604,
0.2122077349260001,
5.693913089187409
],
[
0.923963923642896,
2.534329415718,
1.8448472252064632
],
[
1.7202392748314657,
5.524349915718,
1.900670866859898
],
[
4.364442473305829,
3.445711584282,
5.646188958926258
],
[
3.5681671221172584,
0.45569108428199995,
5.590365317272823
],
[
3.2487209337095706,
1.8083703784410001,
0.5017413667181332
],
[
4.683888661713516,
4.798390878441,
3.121535842363859
],
[
2.032852842174295,
4.1730280908660005,
4.324143424039583
],
[
0.6113503563000663,
1.1830075908659996,
7.034651735143867
],
[
2.0396854632391532,
4.1716706215590005,
6.989294817414588
],
[
0.6045177352352081,
1.1816501215589998,
4.369500341768862
],
[
3.2555535547744285,
1.8070129091340004,
3.1668927600931385
],
[
4.677056040648658,
4.7970334091339994,
0.45638444898885444
]
] |
[
[
5.288406396948725,
0,
-0.12224088298436891
],
[
-3.6617190347099685e-16,
5.980041,
3.6617190347099685e-16
],
[
0,
0,
7.61327706711709
]
] |
[
30,
30,
29,
29,
34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.237838
| 0.0293
| 0.06113
| 14
| 14
|
[
"Cu",
"O",
"Se",
"Zn"
] |
mp-1189144
|
mp-1189144
|
Zr2Si4Ni3
|
# generated using pymatgen
data_Zr2Si4Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35912595
_cell_length_b 7.35912595
_cell_length_c 6.90389900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.66902119
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2Si4Ni3
_chemical_formula_sum 'Zr4 Si8 Ni6'
_cell_volume 246.92159493
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.10443700 0.89556300 0.59839700 1
Zr Zr1 1 0.89556300 0.10443700 0.40160300 1
Zr Zr2 1 0.39556300 0.60443700 0.09839700 1
Zr Zr3 1 0.60443700 0.39556300 0.90160300 1
Si Si4 1 0.81152300 0.68847700 0.25000000 1
Si Si5 1 0.68847700 0.81152300 0.75000000 1
Si Si6 1 0.18847700 0.31152300 0.75000000 1
Si Si7 1 0.31152300 0.18847700 0.25000000 1
Si Si8 1 0.18246500 0.81753500 0.97687200 1
Si Si9 1 0.81753500 0.18246500 0.02312800 1
Si Si10 1 0.31753500 0.68246500 0.47687200 1
Si Si11 1 0.68246500 0.31753500 0.52312800 1
Ni Ni12 1 0.00000000 0.00000000 0.00000000 1
Ni Ni13 1 0.50000000 0.50000000 0.50000000 1
Ni Ni14 1 0.97710100 0.52289900 0.25000000 1
Ni Ni15 1 0.52289900 0.97710100 0.75000000 1
Ni Ni16 1 0.02289900 0.47710100 0.75000000 1
Ni Ni17 1 0.47710100 0.02289900 0.25000000 1
|
# generated using pymatgen
data_Zr2Si4Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19423800
_cell_length_b 13.77123199
_cell_length_c 6.90389900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2Si4Ni3
_chemical_formula_sum 'Zr8 Si16 Ni12'
_cell_volume 493.84318935
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.89556300 0.59839700 1.0
Zr Zr1 1 0.50000000 0.60443700 0.40160300 1.0
Zr Zr2 1 0.00000000 0.60443700 0.09839700 1.0
Zr Zr3 1 0.50000000 0.89556300 0.90160300 1.0
Zr Zr4 1 0.50000000 0.39556300 0.59839700 1.0
Zr Zr5 1 0.00000000 0.10443700 0.40160300 1.0
Zr Zr6 1 0.50000000 0.10443700 0.09839700 1.0
Zr Zr7 1 0.00000000 0.39556300 0.90160300 1.0
Si Si8 1 0.75000000 0.93847700 0.25000000 1.0
Si Si9 1 0.25000000 0.56152300 0.75000000 1.0
Si Si10 1 0.75000000 0.56152300 0.75000000 1.0
Si Si11 1 0.25000000 0.93847700 0.25000000 1.0
Si Si12 1 0.00000000 0.81753500 0.97687200 1.0
Si Si13 1 0.50000000 0.68246500 0.02312800 1.0
Si Si14 1 0.00000000 0.68246500 0.47687200 1.0
Si Si15 1 0.50000000 0.81753500 0.52312800 1.0
Si Si16 1 0.25000000 0.43847700 0.25000000 1.0
Si Si17 1 0.75000000 0.06152300 0.75000000 1.0
Si Si18 1 0.25000000 0.06152300 0.75000000 1.0
Si Si19 1 0.75000000 0.43847700 0.25000000 1.0
Si Si20 1 0.50000000 0.31753500 0.97687200 1.0
Si Si21 1 0.00000000 0.18246500 0.02312800 1.0
Si Si22 1 0.50000000 0.18246500 0.47687200 1.0
Si Si23 1 0.00000000 0.31753500 0.52312800 1.0
Ni Ni24 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni25 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni26 1 0.75000000 0.77289900 0.25000000 1.0
Ni Ni27 1 0.25000000 0.72710100 0.75000000 1.0
Ni Ni28 1 0.75000000 0.72710100 0.75000000 1.0
Ni Ni29 1 0.25000000 0.77289900 0.25000000 1.0
Ni Ni30 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni31 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni32 1 0.25000000 0.27289900 0.25000000 1.0
Ni Ni33 1 0.75000000 0.22710100 0.75000000 1.0
Ni Ni34 1 0.25000000 0.22710100 0.75000000 1.0
Ni Ni35 1 0.75000000 0.27289900 0.25000000 1.0
|
[
[
0.5075663194962449,
4.131272449902999,
1.345686035562374
],
[
4.352457613556641,
2.7726265500969993,
4.180334423874651
],
[
1.9224456470301985,
0.679322949903,
5.096887169156139
],
[
2.9375782860226876,
6.224576050097,
0.42913329028088765
],
[
3.9440212022228773,
1.7259747499999998,
-0.5820962553744365
],
[
3.3460146973564524,
5.17792425,
5.191563969529976
],
[
0.9160027308300096,
5.17792425,
6.108116714811462
],
[
1.514009235696434,
1.7259747499999998,
0.33445648990705024
],
[
0.886784266944496,
6.744225623927999,
2.3510882395979262
],
[
3.973239666108391,
0.15967337607199997,
3.1749322198390995
],
[
1.5432276995819485,
3.2922761239279996,
4.0914849651205865
],
[
3.3167962334709373,
3.6116228760720004,
1.43453549431644
],
[
0,
0,
0
],
[
2.430011966526443,
3.4519494999999996,
-0.916552745281487
],
[
4.748734245009907,
1.7259747499999998,
1.551400516807328
],
[
2.5413016545694216,
5.17792425,
3.0580671973482114
],
[
0.11128968804297901,
5.17792425,
3.974619942629699
],
[
2.3187222784834645,
1.7259747499999998,
2.4679532620888147
]
] |
[
[
4.860023933052886,
0,
-1.8331054905629747
],
[
1.110231635297988e-15,
6.903899,
4.227418905993306e-16
],
[
0,
0,
7.35912595
]
] |
[
40,
40,
40,
40,
14,
14,
14,
14,
14,
14,
14,
14,
28,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.761253
| 0
| 0.000313
| 64
| 64
|
[
"Ni",
"Si",
"Zr"
] |
mp-1543
|
mp-1543
|
Ge2Pt
|
# generated using pymatgen
data_Ge2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98337300
_cell_length_b 5.84273600
_cell_length_c 6.28332400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge2Pt
_chemical_formula_sum 'Ge4 Pt2'
_cell_volume 109.52500285
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.00000000 0.83201600 0.37248600 1
Ge Ge1 1 0.00000000 0.16798400 0.62751400 1
Ge Ge2 1 0.50000000 0.33201600 0.12751400 1
Ge Ge3 1 0.50000000 0.66798400 0.87248600 1
Pt Pt4 1 0.00000000 0.00000000 0.00000000 1
Pt Pt5 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ge2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98337300
_cell_length_b 5.84273600
_cell_length_c 6.28332400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge2Pt
_chemical_formula_sum 'Ge4 Pt2'
_cell_volume 109.52500285
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.00000000 0.83201600 0.37248600 1.0
Ge Ge1 1 0.00000000 0.16798400 0.62751400 1.0
Ge Ge2 1 0.50000000 0.33201600 0.12751400 1.0
Ge Ge3 1 0.50000000 0.66798400 0.87248600 1.0
Pt Pt4 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt5 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
-2.9766570256193376e-16,
4.861249835776,
2.3404502234640003
],
[
-6.009869447121675e-17,
0.981486164224,
3.9428737765360005
],
[
1.4916864999999997,
1.939881835776,
0.8012117765360002
],
[
1.4916864999999997,
3.902854164224,
5.482112223464001
],
[
0,
0,
0
],
[
1.4916864999999997,
2.921368,
3.1416620000000006
]
] |
[
[
2.983373,
0,
1.8267890975563181e-16
],
[
-3.577643970331505e-16,
5.842736,
3.577643970331505e-16
],
[
0,
0,
6.283324
]
] |
[
32,
32,
32,
32,
78,
78
] |
[
1,
1,
1
] | -0.340198
| 0
| 0.003526
| 58
| 58
|
[
"Ge",
"Pt"
] |
mp-1185491
|
mp-1185491
|
LuScIr2
|
# generated using pymatgen
data_LuScIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66167075
_cell_length_b 4.66167075
_cell_length_c 4.66167075
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuScIr2
_chemical_formula_sum 'Lu1 Sc1 Ir2'
_cell_volume 71.63244777
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.25000100 0.25000100 0.25000100 1
Sc Sc1 1 0.75000100 0.75000100 0.75000100 1
Ir Ir2 1 0.00000000 0.00000000 0.00000000 1
Ir Ir3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_LuScIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59259800
_cell_length_b 6.59259800
_cell_length_c 6.59259800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuScIr2
_chemical_formula_sum 'Lu4 Sc4 Ir8'
_cell_volume 286.52979080
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.50000000 1.0
Lu Lu1 1 0.00000000 0.50000000 0.00000000 1.0
Lu Lu2 1 0.50000000 0.00000000 0.00000000 1.0
Lu Lu3 1 0.50000000 0.50000000 0.50000000 1.0
Sc Sc4 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc5 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc6 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc7 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir8 1 0.25000000 0.75000000 0.75000000 1.0
Ir Ir9 1 0.25000000 0.25000000 0.75000000 1.0
Ir Ir10 1 0.25000000 0.25000000 0.25000000 1.0
Ir Ir11 1 0.25000000 0.75000000 0.25000000 1.0
Ir Ir12 1 0.75000000 0.75000000 0.25000000 1.0
Ir Ir13 1 0.75000000 0.25000000 0.25000000 1.0
Ir Ir14 1 0.75000000 0.25000000 0.75000000 1.0
Ir Ir15 1 0.75000000 0.75000000 0.75000000 1.0
|
[
[
4.037136059246306,
2.8546748653511114,
6.992506125
],
[
1.3457191968604014,
0.9515557509582175,
2.330835375
],
[
0,
0,
0
],
[
2.691416862385905,
1.9031191143928932,
4.66167075
]
] |
[
[
4.037125293578857,
0,
2.3308353750000004
],
[
1.3457084311929521,
3.806238228785787,
2.330835375
],
[
0,
0,
4.66167075
]
] |
[
71,
21,
77,
77
] |
[
1,
1,
1
] | -0.989812
| 0
| 0.045452
| 225
| 225
|
[
"Ir",
"Lu",
"Sc"
] |
mp-753295
|
mp-753295
|
MnF3
|
# generated using pymatgen
data_MnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39466800
_cell_length_b 5.39466800
_cell_length_c 3.87636600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnF3
_chemical_formula_sum 'Mn2 F6'
_cell_volume 112.81171990
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.50000000 0.50000000 0.00000000 1
F F2 1 0.00000000 0.00000000 0.50000000 1
F F3 1 0.70292700 0.20292700 0.00000000 1
F F4 1 0.20292700 0.29707300 0.00000000 1
F F5 1 0.50000000 0.50000000 0.50000000 1
F F6 1 0.79707300 0.70292700 0.00000000 1
F F7 1 0.29707300 0.79707300 0.00000000 1
|
# generated using pymatgen
data_MnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39466800
_cell_length_b 5.39466800
_cell_length_c 3.87636600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnF3
_chemical_formula_sum 'Mn2 F6'
_cell_volume 112.81171990
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.50000000 0.50000000 0.00000000 1.0
F F2 1 0.00000000 0.00000000 0.50000000 1.0
F F3 1 0.20292700 0.70292700 0.00000000 1.0
F F4 1 0.29707300 0.20292700 0.00000000 1.0
F F5 1 0.50000000 0.50000000 0.50000000 1.0
F F6 1 0.70292700 0.79707300 0.00000000 1.0
F F7 1 0.79707300 0.29707300 0.00000000 1.0
|
[
[
0,
0,
0
],
[
-1.6516407246656629e-16,
2.697334,
2.697334
],
[
1.938183,
0,
1.1867948035559072e-16
],
[
-2.321965719334121e-16,
3.7920577932359993,
1.0947237932360003
],
[
3.876366,
1.094723793236,
1.6026102067640002
],
[
1.9381829999999998,
2.697334,
2.697334
],
[
-2.632956454662868e-16,
4.299944206764001,
3.792057793236
],
[
3.876366,
1.602610206764,
4.299944206764001
]
] |
[
[
3.876366,
0,
2.3735896071118144e-16
],
[
-3.3032814493313267e-16,
5.394668,
3.3032814493313267e-16
],
[
0,
0,
5.394668
]
] |
[
25,
25,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.739804
| 0
| 0.026801
| 127
| 127
|
[
"F",
"Mn"
] |
mp-552008
|
mp-552008
|
DyBi2ClO4
|
# generated using pymatgen
data_DyBi2ClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89735200
_cell_length_b 3.89735200
_cell_length_c 9.07588200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyBi2ClO4
_chemical_formula_sum 'Dy1 Bi2 Cl1 O4'
_cell_volume 137.85677196
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1
Bi Bi1 1 0.50000000 0.50000000 0.72297300 1
Bi Bi2 1 0.50000000 0.50000000 0.27702700 1
Cl Cl3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.00000000 0.50000000 0.15268100 1
O O5 1 0.50000000 0.00000000 0.15268100 1
O O6 1 0.50000000 0.00000000 0.84731900 1
O O7 1 0.00000000 0.50000000 0.84731900 1
|
# generated using pymatgen
data_DyBi2ClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89735200
_cell_length_b 3.89735200
_cell_length_c 9.07588200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyBi2ClO4
_chemical_formula_sum 'Dy1 Bi2 Cl1 O4'
_cell_volume 137.85677196
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi1 1 0.50000000 0.50000000 0.72297300 1.0
Bi Bi2 1 0.50000000 0.50000000 0.27702700 1.0
Cl Cl3 1 0.00000000 0.00000000 0.50000000 1.0
O O4 1 0.00000000 0.50000000 0.15268100 1.0
O O5 1 0.50000000 0.00000000 0.15268100 1.0
O O6 1 0.50000000 0.00000000 0.84731900 1.0
O O7 1 0.00000000 0.50000000 0.84731900 1.0
|
[
[
0,
0,
0
],
[
1.9486759999999999,
1.948676,
6.561617637186
],
[
1.9486759999999999,
1.948676,
2.5142643628140005
],
[
0,
0,
4.537941
],
[
-1.1932199129876338e-16,
1.948676,
1.3857147396420002
],
[
1.948676,
0,
1.3857147396420002
],
[
1.948676,
0,
7.690167260358001
],
[
-1.1932199129876338e-16,
1.948676,
7.690167260358001
]
] |
[
[
3.897352,
0,
2.3864398259752677e-16
],
[
-2.3864398259752677e-16,
3.897352,
2.3864398259752677e-16
],
[
0,
0,
9.075882
]
] |
[
66,
83,
83,
17,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.468236
| 1.4562
| 0
| 123
| 123
|
[
"Dy",
"Bi",
"Cl",
"O"
] |
mp-10059
|
mp-10059
|
ZrCo3B2
|
# generated using pymatgen
data_ZrCo3B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87416860
_cell_length_b 4.87416860
_cell_length_c 3.03207200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000811
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCo3B2
_chemical_formula_sum 'Zr1 Co3 B2'
_cell_volume 62.38371026
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.50000000 0.50000000 0.50000000 1
Co Co2 1 0.50000000 0.00000000 0.50000000 1
Co Co3 1 0.00000000 0.50000000 0.50000000 1
B B4 1 0.66666700 0.33333300 0.00000000 1
B B5 1 0.33333300 0.66666700 0.00000000 1
|
# generated using pymatgen
data_ZrCo3B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87416860
_cell_length_b 4.87416860
_cell_length_c 3.03207200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCo3B2
_chemical_formula_sum 'Zr1 Co3 B2'
_cell_volume 62.38371543
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.50000000 0.50000000 0.50000000 1.0
Co Co2 1 0.50000000 0.00000000 0.50000000 1.0
Co Co3 1 0.00000000 0.50000000 0.50000000 1.0
B B4 1 0.66666667 0.33333333 0.00000000 1.0
B B5 1 0.33333333 0.66666667 0.00000000 1.0
|
[
[
0,
0,
0
],
[
1.5160360000000008,
2.110576742484181,
3.6556267487441336
],
[
1.5160360000000008,
2.110576742484181,
1.2185424487441339
],
[
1.516036,
7.384851541379608e-17,
2.4370843
],
[
5.386992035305427e-16,
1.4070511616561208,
2.4370844991627556
],
[
3.0320720000000008,
2.8141023233122415,
3.9832551199109934e-7
]
] |
[
[
3.032072,
0,
1.8566086347921567e-16
],
[
1.616097610591628e-15,
4.221153484968362,
-2.4370837025117313
],
[
0,
0,
4.8741686
]
] |
[
40,
27,
27,
27,
5,
5
] |
[
1,
1,
1
] | -0.556629
| 0
| 0.011628
| 191
| 191
|
[
"Zr",
"Co",
"B"
] |
mp-10600
|
mp-10600
|
La3AlC
|
# generated using pymatgen
data_La3AlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20513100
_cell_length_b 5.20513100
_cell_length_c 5.20513100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3AlC
_chemical_formula_sum 'La3 Al1 C1'
_cell_volume 141.02463756
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.00000000 1
La La1 1 0.50000000 0.00000000 0.50000000 1
La La2 1 0.00000000 0.50000000 0.50000000 1
Al Al3 1 0.00000000 0.00000000 0.00000000 1
C C4 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_La3AlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20513100
_cell_length_b 5.20513100
_cell_length_c 5.20513100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3AlC
_chemical_formula_sum 'La3 Al1 C1'
_cell_volume 141.02463756
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.00000000 1.0
La La1 1 0.50000000 0.00000000 0.50000000 1.0
La La2 1 0.00000000 0.50000000 0.50000000 1.0
Al Al3 1 0.00000000 0.00000000 0.00000000 1.0
C C4 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.6025655,
2.6025655,
3.187223509146331e-16
],
[
2.6025655,
0,
2.6025655
],
[
-1.5936117545731655e-16,
2.6025655,
2.6025655
],
[
0,
0,
0
],
[
2.6025655,
2.6025655,
2.6025655000000003
]
] |
[
[
5.205131,
0,
3.187223509146331e-16
],
[
-3.187223509146331e-16,
5.205131,
3.187223509146331e-16
],
[
0,
0,
5.205131
]
] |
[
57,
57,
57,
13,
6
] |
[
1,
1,
1
] | -0.185666
| 0
| 0.03453
| 221
| 221
|
[
"La",
"Al",
"C"
] |
mp-550722
|
mp-550722
|
Ba2Tl2CuO6
|
# generated using pymatgen
data_Ba2Tl2CuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.30049119
_cell_length_b 12.30049119
_cell_length_c 12.30049119
_cell_angle_alpha 161.72343198
_cell_angle_beta 161.72343198
_cell_angle_gamma 25.95898528
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Tl2CuO6
_chemical_formula_sum 'Ba2 Tl2 Cu1 O6'
_cell_volume 182.97237207
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.91875100 0.91875100 0.00000000 1
Ba Ba1 1 0.08124900 0.08124900 0.00000000 1
Tl Tl2 1 0.70227200 0.70227200 0.00000000 1
Tl Tl3 1 0.29772800 0.29772800 0.00000000 1
Cu Cu4 1 0.50000000 0.50000000 0.00000000 1
O O5 1 0.78881300 0.78881300 0.00000000 1
O O6 1 0.21118700 0.21118700 0.00000000 1
O O7 1 0.38216100 0.38216100 0.00000000 1
O O8 1 0.61783900 0.61783900 0.00000000 1
O O9 1 0.50000000 0.00000000 0.50000000 1
O O10 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ba2Tl2CuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90707400
_cell_length_b 3.90707400
_cell_length_c 23.97244000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Tl2CuO6
_chemical_formula_sum 'Ba4 Tl4 Cu2 O12'
_cell_volume 365.94474400
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.58124900 1.0
Ba Ba1 1 0.00000000 0.00000000 0.91875100 1.0
Ba Ba2 1 0.00000000 0.00000000 0.08124900 1.0
Ba Ba3 1 0.50000000 0.50000000 0.41875100 1.0
Tl Tl4 1 0.50000000 0.50000000 0.79772800 1.0
Tl Tl5 1 0.00000000 0.00000000 0.70227200 1.0
Tl Tl6 1 0.00000000 0.00000000 0.29772800 1.0
Tl Tl7 1 0.50000000 0.50000000 0.20227200 1.0
Cu Cu8 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1.0
O O10 1 0.50000000 0.50000000 0.71118700 1.0
O O11 1 0.00000000 0.00000000 0.78881300 1.0
O O12 1 0.00000000 0.00000000 0.61783900 1.0
O O13 1 0.50000000 0.50000000 0.88216100 1.0
O O14 1 0.50000000 0.00000000 0.00000000 1.0
O O15 1 0.00000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.00000000 0.21118700 1.0
O O17 1 0.50000000 0.50000000 0.28881300 1.0
O O18 1 0.50000000 0.50000000 0.11783900 1.0
O O19 1 0.00000000 0.00000000 0.38216100 1.0
O O20 1 0.00000000 0.50000000 0.50000000 1.0
O O21 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
3.4523627886599444,
3.5428815800348974,
9.161492253853849
],
[
0.30530690493488644,
0.31331186088097357,
1.8979731100479689
],
[
2.638906211060229,
2.708096680138871,
4.104552219021738
],
[
1.118763482534602,
1.1480967607770003,
6.954913144880081
],
[
1.8788348467974154,
1.9280967204579353,
-0.6205129130490912
],
[
2.9640987040136197,
3.0418155167091707,
6.126146219152955
],
[
0.7935709895812115,
0.8143779242067003,
4.9333191447488645
],
[
1.4360348077738943,
1.4736867415738497,
8.927264356595673
],
[
2.3216348858209366,
2.382506699342021,
2.1322010073061457
],
[
1.8289271654245651,
3.8561934409158707,
11.369721820529529
],
[
3.8075773749676816,
1.9280967204579353,
11.369721820323198
]
] |
[
[
3.857485056340532,
0,
-0.6205129132554216
],
[
-0.09981536274570058,
3.8561934409158707,
-0.6205129128427608
],
[
0,
0,
12.30049119
]
] |
[
56,
56,
81,
81,
29,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.782301
| 0
| 0.009883
| 139
| 139
|
[
"Ba",
"Cu",
"O",
"Tl"
] |
mp-1216633
|
mp-1216633
|
URu2Rh
|
# generated using pymatgen
data_URu2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04335700
_cell_length_b 4.04335700
_cell_length_c 3.94162600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural URu2Rh
_chemical_formula_sum 'U1 Ru2 Rh1'
_cell_volume 64.44060221
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1
Ru Ru1 1 0.00000000 0.50000000 0.50000000 1
Ru Ru2 1 0.50000000 0.00000000 0.50000000 1
Rh Rh3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_URu2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04335700
_cell_length_b 4.04335700
_cell_length_c 3.94162600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural URu2Rh
_chemical_formula_sum 'U1 Ru2 Rh1'
_cell_volume 64.44060221
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru1 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru2 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
1.9708129999999997,
4.043357,
2.0216785000000006
],
[
1.9708129999999997,
2.0216785,
2.4446959680490077e-16
],
[
3.941626,
2.0216785,
2.0216785000000006
]
] |
[
[
3.941626,
0,
2.4135498321679926e-16
],
[
-2.4758421039300227e-16,
4.043357,
2.4758421039300227e-16
],
[
0,
0,
4.043357
]
] |
[
92,
44,
44,
45
] |
[
1,
1,
1
] | -0.453159
| 0
| 0
| 123
| 123
|
[
"Rh",
"Ru",
"U"
] |
mp-1084844
|
mp-1084844
|
ErSiAg
|
# generated using pymatgen
data_ErSiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02722357
_cell_length_b 7.02722357
_cell_length_c 4.15237900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999591
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErSiAg
_chemical_formula_sum 'Er3 Si3 Ag3'
_cell_volume 177.58045996
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.41938100 0.00000000 0.50000000 1
Er Er1 1 0.00000000 0.41938100 0.50000000 1
Er Er2 1 0.58061900 0.58061900 0.50000000 1
Si Si3 1 0.33333300 0.66666700 0.00000000 1
Si Si4 1 0.66666700 0.33333300 0.00000000 1
Si Si5 1 0.00000000 0.00000000 0.50000000 1
Ag Ag6 1 0.74995100 0.00000000 0.00000000 1
Ag Ag7 1 0.00000000 0.74995100 0.00000000 1
Ag Ag8 1 0.25004900 0.25004900 0.00000000 1
|
# generated using pymatgen
data_ErSiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02722357
_cell_length_b 7.02722357
_cell_length_c 4.15237900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErSiAg
_chemical_formula_sum 'Er3 Si3 Ag3'
_cell_volume 177.58045288
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.41938100 0.00000000 0.50000000 1.0
Er Er1 1 0.00000000 0.41938100 0.50000000 1.0
Er Er2 1 0.58061900 0.58061900 0.50000000 1.0
Si Si3 1 0.33333333 0.66666667 0.00000000 1.0
Si Si4 1 0.66666667 0.33333333 0.00000000 1.0
Si Si5 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag6 1 0.74995100 0.00000000 0.00000000 1.0
Ag Ag7 1 0.00000000 0.74995100 0.00000000 1.0
Ag Ag8 1 0.25004900 0.25004900 0.00000000 1.0
|
[
[
2.0761895000000012,
3.5335046226563516,
2.040069508759346
],
[
2.0761895,
2.330315026305469e-16,
2.94708404801017
],
[
2.076189500000001,
2.552249757851954,
5.553681363805209
],
[
4.152379000000002,
4.057169587005538,
-2.8961685087386195e-7
],
[
7.766576243523889e-16,
2.0285847935027683,
3.513611640191575
],
[
2.0761895,
0,
1.2712994127991717e-16
],
[
5.826073869350713e-16,
1.52173679709172,
0.8785750045998599
],
[
4.152379,
8.855905969226509e-16,
5.27007334354507
],
[
1.7473654861220955e-15,
4.564017583416585,
-2.635036997570205
]
] |
[
[
4.152379,
0,
2.5425988255983435e-16
],
[
2.329972873057167e-15,
6.085754380508306,
-3.513612219425276
],
[
0,
0,
7.02722357
]
] |
[
68,
68,
68,
14,
14,
14,
47,
47,
47
] |
[
1,
1,
1
] | -0.570045
| 0
| 0
| 189
| 189
|
[
"Ag",
"Er",
"Si"
] |
mp-1185913
|
mp-1185913
|
MgIn2
|
# generated using pymatgen
data_MgIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32812766
_cell_length_b 3.32812766
_cell_length_c 16.00103400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999320
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgIn2
_chemical_formula_sum 'Mg2 In4'
_cell_volume 153.48949672
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.66666700 0.33333300 0.33969900 1
Mg Mg1 1 0.66666700 0.33333300 0.66030100 1
In In2 1 0.00000000 0.00000000 0.81901300 1
In In3 1 0.66666700 0.33333300 0.00000000 1
In In4 1 0.00000000 0.00000000 0.18098700 1
In In5 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_MgIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32812766
_cell_length_b 3.32812766
_cell_length_c 16.00103400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgIn2
_chemical_formula_sum 'Mg2 In4'
_cell_volume 153.48948639
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.66666667 0.33333333 0.33969900 1.0
Mg Mg1 1 0.66666667 0.33333333 0.66030100 1.0
In In2 1 0.00000000 0.00000000 0.81901300 1.0
In In3 1 0.66666667 0.33333333 0.00000000 1.0
In In4 1 0.00000000 0.00000000 0.18098700 1.0
In In5 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
5.429683368817776e-16,
1.921495334566746,
10.565498751234001
],
[
5.429683368817776e-16,
1.921495334566746,
5.4355352487660005
],
[
0,
0,
2.8959791405579987
],
[
5.429683368817776e-16,
1.921495334566746,
16.001034
],
[
0,
0,
13.105054859442001
],
[
0,
0,
8.000517
]
] |
[
[
3.3281280020714905,
0,
9.427819326043743e-16
],
[
-1.664064001035745,
2.8822430018501186,
2.0378904429863851e-16
],
[
0,
0,
16.001034
]
] |
[
12,
12,
49,
49,
49,
49
] |
[
1,
1,
1
] | -0.031755
| 0
| 0.031452
| 187
| 187
|
[
"In",
"Mg"
] |
mp-1112110
|
mp-1112110
|
Cs2TlGaI6
|
# generated using pymatgen
data_Cs2TlGaI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.72297673
_cell_length_b 8.72297673
_cell_length_c 8.72297673
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2TlGaI6
_chemical_formula_sum 'Cs2 Tl1 Ga1 I6'
_cell_volume 469.33089564
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Tl Tl2 1 0.50000000 0.50000000 0.50000000 1
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.77010100 0.22989900 0.22989900 1
I I5 1 0.22989900 0.22989900 0.77010100 1
I I6 1 0.22989900 0.77010100 0.77010100 1
I I7 1 0.22989900 0.77010100 0.22989900 1
I I8 1 0.77010100 0.22989900 0.77010100 1
I I9 1 0.77010100 0.77010100 0.22989900 1
|
# generated using pymatgen
data_Cs2TlGaI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.33615200
_cell_length_b 12.33615200
_cell_length_c 12.33615200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2TlGaI6
_chemical_formula_sum 'Cs8 Tl4 Ga4 I24'
_cell_volume 1877.32358067
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl8 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga12 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga13 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga14 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga15 1 0.50000000 0.50000000 0.00000000 1.0
I I16 1 0.00000000 0.22989900 0.00000000 1.0
I I17 1 0.72989900 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.77010100 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.72989900 1.0
I I20 1 0.00000000 0.50000000 0.27010100 1.0
I I21 1 0.77010100 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.72989900 0.50000000 1.0
I I23 1 0.72989900 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.27010100 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.22989900 1.0
I I26 1 0.00000000 0.00000000 0.77010100 1.0
I I27 1 0.77010100 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.22989900 0.50000000 1.0
I I29 1 0.22989900 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.77010100 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.22989900 1.0
I I32 1 0.50000000 0.50000000 0.77010100 1.0
I I33 1 0.27010100 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.72989900 0.00000000 1.0
I I35 1 0.22989900 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.27010100 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.72989900 1.0
I I38 1 0.50000000 0.00000000 0.27010100 1.0
I I39 1 0.27010100 0.50000000 0.00000000 1.0
|
[
[
2.5181064816001713,
1.7805701688892812,
4.361488365000003
],
[
7.554319444800512,
5.341710506667838,
13.084465095000002
],
[
5.036212963200342,
3.5611403377785598,
8.722976730000003
],
[
0,
0,
0
],
[
3.675926805626967,
5.484875470527212,
6.366891992250272
],
[
2.31564064805359,
1.6374052050299066,
8.722976730000001
],
[
6.396499120773717,
1.6374052050299073,
11.079061467749732
],
[
3.675926805626967,
5.484875470527212,
11.079061467749732
],
[
6.396499120773717,
1.6374052050299073,
6.366891992250272
],
[
7.756785278347094,
5.484875470527211,
8.722976730000003
]
] |
[
[
7.5543194448005115,
0,
4.3614883650000005
],
[
2.518106481600171,
7.122280675557115,
4.3614883650000005
],
[
0,
0,
8.72297673
]
] |
[
55,
55,
81,
31,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.127265
| 1.1158
| 0.077698
| 225
| 225
|
[
"Cs",
"Ga",
"I",
"Tl"
] |
mp-569338
|
mp-569338
|
YbAlPd
|
# generated using pymatgen
data_YbAlPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25594400
_cell_length_b 7.17761300
_cell_length_c 7.91238800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAlPd
_chemical_formula_sum 'Yb4 Al4 Pd4'
_cell_volume 241.70382262
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.25000000 0.02708200 0.32282400 1
Yb Yb1 1 0.25000000 0.52708200 0.17717600 1
Yb Yb2 1 0.75000000 0.97291800 0.67717600 1
Yb Yb3 1 0.75000000 0.47291800 0.82282400 1
Al Al4 1 0.25000000 0.14145700 0.93611500 1
Al Al5 1 0.25000000 0.64145700 0.56388500 1
Al Al6 1 0.75000000 0.85854300 0.06388500 1
Al Al7 1 0.75000000 0.35854300 0.43611500 1
Pd Pd8 1 0.25000000 0.28287500 0.61837600 1
Pd Pd9 1 0.25000000 0.78287500 0.88162400 1
Pd Pd10 1 0.75000000 0.71712500 0.38162400 1
Pd Pd11 1 0.75000000 0.21712500 0.11837600 1
|
# generated using pymatgen
data_YbAlPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25594400
_cell_length_b 7.17761300
_cell_length_c 7.91238800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAlPd
_chemical_formula_sum 'Yb4 Al4 Pd4'
_cell_volume 241.70382262
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.25000000 0.02708200 0.67717600 1.0
Yb Yb1 1 0.25000000 0.52708200 0.82282400 1.0
Yb Yb2 1 0.75000000 0.97291800 0.32282400 1.0
Yb Yb3 1 0.75000000 0.47291800 0.17717600 1.0
Al Al4 1 0.25000000 0.14145700 0.06388500 1.0
Al Al5 1 0.25000000 0.64145700 0.43611500 1.0
Al Al6 1 0.75000000 0.85854300 0.93611500 1.0
Al Al7 1 0.75000000 0.35854300 0.56388500 1.0
Pd Pd8 1 0.25000000 0.28287500 0.38162400 1.0
Pd Pd9 1 0.25000000 0.78287500 0.11837600 1.0
Pd Pd10 1 0.75000000 0.71712500 0.61837600 1.0
Pd Pd11 1 0.75000000 0.21712500 0.88162400 1.0
|
[
[
1.063986,
0.194384115266,
2.5543087437120002
],
[
1.0639859999999999,
3.783190615266,
1.4018852562880002
],
[
3.191958,
6.983228884733999,
5.358079256288001
],
[
3.1919580000000005,
3.3944223847340003,
6.510502743712
],
[
1.063986,
1.015323602141,
7.406905092620001
],
[
1.0639859999999999,
4.604130102141,
4.46167690738
],
[
3.191958,
6.162289397858999,
0.5054829073800006
],
[
3.1919580000000005,
2.573482897859,
3.45071109262
],
[
1.0639859999999999,
2.030367277375,
4.892830841888
],
[
1.0639859999999997,
5.619173777375,
6.975751158112
],
[
3.191958,
5.147245722625,
3.0195571581120006
],
[
3.1919580000000005,
1.5584392226250001,
0.9366368418880002
]
] |
[
[
4.255944,
0,
2.606014098475192e-16
],
[
-4.3950203929842154e-16,
7.177613,
4.3950203929842154e-16
],
[
0,
0,
7.912388
]
] |
[
70,
70,
70,
70,
13,
13,
13,
13,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.810926
| 0
| 0
| 62
| 62
|
[
"Al",
"Pd",
"Yb"
] |
mp-1103593
|
mp-1103593
|
DyCo4B
|
# generated using pymatgen
data_DyCo4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99243565
_cell_length_b 4.99395983
_cell_length_c 6.82815700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.98990116
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyCo4B
_chemical_formula_sum 'Dy2 Co8 B2'
_cell_volume 147.44696465
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.99999000 0.00000000 0.00000000 1
Dy Dy1 1 0.99999600 0.00000000 0.50000000 1
Co Co2 1 0.33325700 0.66660000 0.00000000 1
Co Co3 1 0.66665700 0.33340000 0.00000000 1
Co Co4 1 0.49999900 0.00000000 0.28835200 1
Co Co5 1 0.49999500 0.50000400 0.28840000 1
Co Co6 1 0.99999100 0.49999600 0.28840000 1
Co Co7 1 0.49999900 0.00000000 0.71164800 1
Co Co8 1 0.49999500 0.50000400 0.71160000 1
Co Co9 1 0.99999100 0.49999600 0.71160000 1
B B10 1 0.33325900 0.66658800 0.50000000 1
B B11 1 0.66667100 0.33341200 0.50000000 1
|
# generated using pymatgen
data_DyCo4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99319774
_cell_length_b 4.99319774
_cell_length_c 6.82815700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyCo4B
_chemical_formula_sum 'Dy2 Co8 B2'
_cell_volume 147.43196724
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy1 1 0.00000000 0.00000000 0.50000000 1.0
Co Co2 1 0.33333333 0.66666667 0.00000000 1.0
Co Co3 1 0.66666667 0.33333333 0.00000000 1.0
Co Co4 1 0.50000000 0.00000000 0.28835200 1.0
Co Co5 1 0.50000000 0.50000000 0.28835200 1.0
Co Co6 1 0.00000000 0.50000000 0.28835200 1.0
Co Co7 1 0.50000000 0.00000000 0.71164800 1.0
Co Co8 1 0.50000000 0.50000000 0.71164800 1.0
Co Co9 1 0.00000000 0.50000000 0.71164800 1.0
B B10 1 0.33333333 0.66666667 0.50000000 1.0
B B11 1 0.66666667 0.33333333 0.50000000 1.0
|
[
[
4.9923857256435005,
0,
3.0569545995091244e-16
],
[
4.9924156802574,
0,
3.4140785000000005
],
[
-0.00038092501925492605,
2.8835574158557495,
3.0573740135456646e-16
],
[
2.4960514926124375,
1.4420670636694601,
3.057500127617901e-16
],
[
2.4962128325643502,
0,
1.9689127272640001
],
[
1.2480740886279569,
2.1626853632363074,
1.9692404788000002
],
[
3.744291913625986,
2.162650760547317,
1.9692404788000004
],
[
2.4962128325643502,
0,
4.8592442727359995
],
[
1.2480740886279569,
2.1626853632363074,
4.8589165212
],
[
3.744291913625986,
2.162650760547317,
4.8589165212
],
[
-0.00017457103176802538,
2.8832171560806783,
3.4140785000000005
],
[
2.496021538001494,
1.4421189677029458,
3.4140785000000005
]
] |
[
[
4.99243565,
0,
3.056985169360818e-16
],
[
-2.4962175786469576,
4.325336123783624,
3.05791846043998e-16
],
[
0,
0,
6.828157
]
] |
[
66,
66,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5
] |
[
1,
1,
1
] | -0.304065
| 0
| 0.01008
| 191
| 191
|
[
"B",
"Co",
"Dy"
] |
mp-632413
|
mp-632413
|
CoCl2
|
# generated using pymatgen
data_CoCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53821048
_cell_length_b 3.53821048
_cell_length_c 5.53443818
_cell_angle_alpha 86.76959851
_cell_angle_beta 86.76959851
_cell_angle_gamma 63.40596491
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoCl2
_chemical_formula_sum 'Co1 Cl2'
_cell_volume 61.81889279
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00000000 0.00000000 1
Cl Cl1 1 0.67619300 0.67619300 0.76888100 1
Cl Cl2 1 0.32380700 0.32380700 0.23111900 1
|
# generated using pymatgen
data_CoCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02050400
_cell_length_b 3.71877200
_cell_length_c 5.53443818
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.79774020
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoCl2
_chemical_formula_sum 'Co2 Cl4'
_cell_volume 123.63778568
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl2 1 0.32380700 0.00000000 0.76888100 1.0
Cl Cl3 1 0.67619300 0.00000000 0.23111900 1.0
Cl Cl4 1 0.82380700 0.50000000 0.76888100 1.0
Cl Cl5 1 0.17619300 0.50000000 0.23111900 1.0
|
[
[
0,
0,
0
],
[
1.6539389099923245,
1.0238607425754456,
1.4082368293061358
],
[
3.4538534168947552,
2.1380867834985606,
4.524966700370419
]
] |
[
[
3.532588279117192,
0,
0.19938267483827693
],
[
1.5752040477698874,
3.161947526074006,
0.19938267483827693
],
[
0,
0,
5.53443818
]
] |
[
27,
17,
17
] |
[
1,
1,
1
] | -0.957852
| 0.0683
| 0.023946
| 12
| 12
|
[
"Co",
"Cl"
] |
mp-1007637
|
mp-1007637
|
KNaH2
|
# generated using pymatgen
data_KNaH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78323300
_cell_length_b 3.78323300
_cell_length_c 5.33767000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNaH2
_chemical_formula_sum 'K1 Na1 H2'
_cell_volume 76.39728037
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.00000000 1
Na Na1 1 0.00000000 0.00000000 0.50000000 1
H H2 1 0.00000000 0.00000000 0.00000000 1
H H3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_KNaH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78323300
_cell_length_b 3.78323300
_cell_length_c 5.33767000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNaH2
_chemical_formula_sum 'K1 Na1 H2'
_cell_volume 76.39728037
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.00000000 1.0
Na Na1 1 0.00000000 0.00000000 0.50000000 1.0
H H2 1 0.00000000 0.00000000 0.00000000 1.0
H H3 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
1.8916164999999998,
1.8916165,
2.316562091939319e-16
],
[
0,
0,
2.668835
],
[
0,
0,
0
],
[
1.8916164999999998,
1.8916165,
2.6688350000000005
]
] |
[
[
3.783233,
0,
2.316562091939319e-16
],
[
-2.316562091939319e-16,
3.783233,
2.316562091939319e-16
],
[
0,
0,
5.33767
]
] |
[
19,
11,
1,
1
] |
[
1,
1,
1
] | -0.220878
| 2.8834
| 0.055385
| 123
| 123
|
[
"K",
"Na",
"H"
] |
mp-1223030
|
mp-1223030
|
LaCeAl2O6
|
# generated using pymatgen
data_LaCeAl2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39552700
_cell_length_b 5.37473654
_cell_length_c 5.37473654
_cell_angle_alpha 90.16350579
_cell_angle_beta 120.12804730
_cell_angle_gamma 59.87195270
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCeAl2O6
_chemical_formula_sum 'La1 Ce1 Al2 O6'
_cell_volume 109.94318369
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.49964600 0.25000000 0.25000000 1
Ce Ce1 1 0.50374000 0.75000000 0.75000000 1
Al Al2 1 0.00010500 0.49982500 0.49982500 1
Al Al3 1 0.00010500 0.00017500 0.00017500 1
O O4 1 0.00308000 0.75000000 0.75000000 1
O O5 1 0.99585600 0.25000000 0.25000000 1
O O6 1 0.99899500 0.74790700 0.24716300 1
O O7 1 0.49973900 0.75209300 0.25283700 1
O O8 1 0.49973900 0.24716300 0.74790700 1
O O9 1 0.99899500 0.25283700 0.75209300 1
|
# generated using pymatgen
data_LaCeAl2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60463229
_cell_length_b 7.60463229
_cell_length_c 7.60463229
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCeAl2O6
_chemical_formula_sum 'La4 Ce4 Al8 O24'
_cell_volume 439.77917268
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.50000000 0.50000000 1.0
La La1 1 0.00000000 0.00000000 0.00000000 1.0
La La2 1 0.50000000 0.50000000 0.00000000 1.0
La La3 1 0.50000000 0.00000000 0.50000000 1.0
Ce Ce4 1 0.00000000 0.50000000 0.00000000 1.0
Ce Ce5 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce6 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce7 1 0.50000000 0.00000000 0.00000000 1.0
Al Al8 1 0.25000000 0.25000000 0.25000000 1.0
Al Al9 1 0.25000000 0.25000000 0.75000000 1.0
Al Al10 1 0.25000000 0.75000000 0.75000000 1.0
Al Al11 1 0.25000000 0.75000000 0.25000000 1.0
Al Al12 1 0.75000000 0.25000000 0.75000000 1.0
Al Al13 1 0.75000000 0.25000000 0.25000000 1.0
Al Al14 1 0.75000000 0.75000000 0.25000000 1.0
Al Al15 1 0.75000000 0.75000000 0.75000000 1.0
O O16 1 0.25000000 0.25000000 0.50000000 1.0
O O17 1 0.75000000 0.75000000 0.00000000 1.0
O O18 1 0.25000000 0.50000000 0.25000000 1.0
O O19 1 0.50000000 0.75000000 0.25000000 1.0
O O20 1 0.00000000 0.75000000 0.25000000 1.0
O O21 1 0.75000000 0.50000000 0.25000000 1.0
O O22 1 0.25000000 0.75000000 0.00000000 1.0
O O23 1 0.75000000 0.25000000 0.50000000 1.0
O O24 1 0.25000000 0.00000000 0.75000000 1.0
O O25 1 0.50000000 0.25000000 0.75000000 1.0
O O26 1 0.00000000 0.25000000 0.75000000 1.0
O O27 1 0.75000000 0.00000000 0.75000000 1.0
O O28 1 0.75000000 0.25000000 0.00000000 1.0
O O29 1 0.25000000 0.75000000 0.50000000 1.0
O O30 1 0.75000000 0.50000000 0.75000000 1.0
O O31 1 0.00000000 0.75000000 0.75000000 1.0
O O32 1 0.50000000 0.75000000 0.75000000 1.0
O O33 1 0.25000000 0.50000000 0.75000000 1.0
O O34 1 0.75000000 0.75000000 0.50000000 1.0
O O35 1 0.25000000 0.25000000 0.00000000 1.0
O O36 1 0.75000000 0.00000000 0.25000000 1.0
O O37 1 0.00000000 0.25000000 0.25000000 1.0
O O38 1 0.50000000 0.25000000 0.25000000 1.0
O O39 1 0.25000000 0.00000000 0.25000000 1.0
|
[
[
4.65914470037933,
3.2966740907543928,
8.04332021109414
],
[
1.559072299755215,
1.115857463106612,
2.670658503583846
],
[
3.1071696766267847,
2.1985127355989946,
5.3603520832983875
],
[
4.65110515633001,
0.0012313395194681624,
2.6825285738793654
],
[
2.338765732612762,
3.311775590432442,
6.6930827341769685
],
[
3.872502824023934,
1.0811864603513013,
4.032947468018262
],
[
2.3388546587533607,
3.284606963463605,
4.00156143364678
],
[
1.5463575052722325,
1.1074667638096645,
5.384078304802671
],
[
4.668056341451519,
3.284606963463605,
5.344494268709669
],
[
3.868637782813554,
1.1074667638096645,
6.7230205098059415
]
] |
[
[
4.6514819602394795,
0,
2.6818750400661586
],
[
1.561447977044792,
4.397641140957723,
2.6665370979227023
],
[
0,
0,
5.37473654
]
] |
[
57,
58,
13,
13,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.660332
| 0.2749
| 0.01132
| 225
| 225
|
[
"Al",
"Ce",
"La",
"O"
] |
mp-13463
|
mp-13463
|
FeNiPt2
|
# generated using pymatgen
data_FeNiPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87153000
_cell_length_b 3.87153000
_cell_length_c 3.68556700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeNiPt2
_chemical_formula_sum 'Fe1 Ni1 Pt2'
_cell_volume 55.24202225
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.50000000 0.50000000 0.00000000 1
Pt Pt2 1 0.50000000 0.00000000 0.50000000 1
Pt Pt3 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_FeNiPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87153000
_cell_length_b 3.87153000
_cell_length_c 3.68556700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeNiPt2
_chemical_formula_sum 'Fe1 Ni1 Pt2'
_cell_volume 55.24202225
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni1 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt2 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt3 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
-1.1853142055757373e-16,
1.935765,
1.9357650000000002
],
[
1.8427834999999997,
1.935765,
2.3136936629740163e-16
],
[
1.8427835,
4.8500098150873605e-33,
1.9357650000000002
]
] |
[
[
3.685567,
0,
2.2567589147965565e-16
],
[
-2.370628411151476e-16,
3.87153,
2.370628411151476e-16
],
[
0,
0,
3.87153
]
] |
[
26,
28,
78,
78
] |
[
1,
1,
1
] | -0.208929
| 0
| 0
| 123
| 123
|
[
"Fe",
"Ni",
"Pt"
] |
mp-30468
|
mp-30468
|
ThBi
|
# generated using pymatgen
data_ThBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94522300
_cell_length_b 3.94522300
_cell_length_c 3.94522300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThBi
_chemical_formula_sum 'Th1 Bi1'
_cell_volume 61.40654588
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.50000000 0.50000000 0.50000000 1
Bi Bi1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_ThBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94522300
_cell_length_b 3.94522300
_cell_length_c 3.94522300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThBi
_chemical_formula_sum 'Th1 Bi1'
_cell_volume 61.40654588
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi1 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.9726114999999997,
1.9726115,
1.9726115000000002
],
[
0,
0,
0
]
] |
[
[
3.945223,
0,
2.415752359436259e-16
],
[
-2.415752359436259e-16,
3.945223,
2.415752359436259e-16
],
[
0,
0,
3.945223
]
] |
[
90,
83
] |
[
1,
1,
1
] | -0.53393
| 0
| 0.012411
| 221
| 221
|
[
"Th",
"Bi"
] |
mp-7228
|
mp-7228
|
ReO2
|
# generated using pymatgen
data_ReO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62975900
_cell_length_b 4.88610500
_cell_length_c 5.70027500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReO2
_chemical_formula_sum 'Re4 O8'
_cell_volume 128.94870592
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Re Re0 1 0.25000000 0.50000000 0.60752600 1
Re Re1 1 0.75000000 0.00000000 0.89247400 1
Re Re2 1 0.75000000 0.50000000 0.39247400 1
Re Re3 1 0.25000000 0.00000000 0.10752600 1
O O4 1 0.59136200 0.24253900 0.64039000 1
O O5 1 0.09136200 0.25746100 0.85961000 1
O O6 1 0.40863800 0.74253900 0.85961000 1
O O7 1 0.90863800 0.75746100 0.64039000 1
O O8 1 0.09136200 0.24253900 0.35961000 1
O O9 1 0.59136200 0.25746100 0.14039000 1
O O10 1 0.90863800 0.74253900 0.14039000 1
O O11 1 0.40863800 0.75746100 0.35961000 1
|
# generated using pymatgen
data_ReO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62975900
_cell_length_b 4.88610500
_cell_length_c 5.70027500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReO2
_chemical_formula_sum 'Re4 O8'
_cell_volume 128.94870592
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Re Re0 1 0.25000000 0.50000000 0.60752600 1.0
Re Re1 1 0.75000000 0.00000000 0.89247400 1.0
Re Re2 1 0.75000000 0.50000000 0.39247400 1.0
Re Re3 1 0.25000000 0.00000000 0.10752600 1.0
O O4 1 0.59136200 0.24253900 0.64039000 1.0
O O5 1 0.09136200 0.25746100 0.85961000 1.0
O O6 1 0.40863800 0.74253900 0.85961000 1.0
O O7 1 0.90863800 0.75746100 0.64039000 1.0
O O8 1 0.09136200 0.24253900 0.35961000 1.0
O O9 1 0.59136200 0.25746100 0.14039000 1.0
O O10 1 0.90863800 0.74253900 0.14039000 1.0
O O11 1 0.40863800 0.75746100 0.35961000 1.0
|
[
[
1.1574397499999998,
2.4430525,
3.4630652696500004
],
[
3.47231925,
0,
5.087347230350001
],
[
3.47231925,
2.4430525,
2.2372097303500005
],
[
1.15743975,
0,
0.6129277696500001
],
[
2.737863541758,
1.185071020595,
3.6503991072500006
],
[
0.4229840417579999,
1.257981479405,
4.90001339275
],
[
1.8918954582419998,
3.6281235205949995,
4.900013392750001
],
[
4.206774958242,
3.701033979405,
3.650399107250001
],
[
0.4229840417579999,
1.185071020595,
2.0498758927500003
],
[
2.737863541758,
1.257981479405,
0.8002616072500003
],
[
4.206774958242,
3.6281235205949995,
0.8002616072500005
],
[
1.8918954582419998,
3.701033979405,
2.0498758927500003
]
] |
[
[
4.629759,
0,
2.8349097700868256e-16
],
[
-2.991876424273939e-16,
4.886105,
2.991876424273939e-16
],
[
0,
0,
5.700275
]
] |
[
75,
75,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.896421
| 0
| 0.001699
| 60
| 60
|
[
"Re",
"O"
] |
mp-864619
|
mp-864619
|
YbMgSi
|
# generated using pymatgen
data_YbMgSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41597600
_cell_length_b 7.44867600
_cell_length_c 8.25450000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbMgSi
_chemical_formula_sum 'Yb4 Mg4 Si4'
_cell_volume 271.51670848
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.25000000 0.48135200 0.18087700 1
Yb Yb1 1 0.25000000 0.98135200 0.31912300 1
Yb Yb2 1 0.75000000 0.01864800 0.68087700 1
Yb Yb3 1 0.75000000 0.51864800 0.81912300 1
Mg Mg4 1 0.75000000 0.14479800 0.06445400 1
Mg Mg5 1 0.75000000 0.64479800 0.43554600 1
Mg Mg6 1 0.25000000 0.35520200 0.56445400 1
Mg Mg7 1 0.25000000 0.85520200 0.93554600 1
Si Si8 1 0.75000000 0.77014400 0.11469600 1
Si Si9 1 0.75000000 0.27014400 0.38530400 1
Si Si10 1 0.25000000 0.72985600 0.61469600 1
Si Si11 1 0.25000000 0.22985600 0.88530400 1
|
# generated using pymatgen
data_YbMgSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41597600
_cell_length_b 7.44867600
_cell_length_c 8.25450000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbMgSi
_chemical_formula_sum 'Yb4 Mg4 Si4'
_cell_volume 271.51670848
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.25000000 0.48135200 0.81912300 1.0
Yb Yb1 1 0.25000000 0.98135200 0.68087700 1.0
Yb Yb2 1 0.75000000 0.01864800 0.31912300 1.0
Yb Yb3 1 0.75000000 0.51864800 0.18087700 1.0
Mg Mg4 1 0.75000000 0.14479800 0.93554600 1.0
Mg Mg5 1 0.75000000 0.64479800 0.56445400 1.0
Mg Mg6 1 0.25000000 0.35520200 0.43554600 1.0
Mg Mg7 1 0.25000000 0.85520200 0.06445400 1.0
Si Si8 1 0.75000000 0.77014400 0.88530400 1.0
Si Si9 1 0.75000000 0.27014400 0.61469600 1.0
Si Si10 1 0.25000000 0.72985600 0.38530400 1.0
Si Si11 1 0.25000000 0.22985600 0.11469600 1.0
|
[
[
1.1039939999999997,
3.585435089952,
1.4930491965000003
],
[
1.1039939999999995,
7.3097730899519995,
2.6342008035000006
],
[
3.3119819999999995,
0.138902910048,
5.6202991964999995
],
[
3.311981999999999,
3.863240910048,
6.761450803500001
],
[
3.3119819999999995,
1.078553387448,
0.5320355430000002
],
[
3.311981999999999,
4.802891387448,
3.5952144570000004
],
[
1.1039939999999997,
2.645784612552,
4.659285543
],
[
1.1039939999999995,
6.370122612552,
7.722464457000001
],
[
3.311981999999999,
5.736553129344,
0.9467581320000006
],
[
3.3119819999999995,
2.012215129344,
3.1804918680000003
],
[
1.1039939999999997,
5.436460870655999,
5.074008132
],
[
1.103994,
1.712122870656,
7.307741868
]
] |
[
[
4.415976,
0,
2.704005436755766e-16
],
[
-4.560998610642855e-16,
7.448676,
4.560998610642855e-16
],
[
0,
0,
8.2545
]
] |
[
70,
70,
70,
70,
12,
12,
12,
12,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.420802
| 0
| 0
| 62
| 62
|
[
"Mg",
"Si",
"Yb"
] |
mp-763008
|
mp-763008
|
Mn2O3F
|
# generated using pymatgen
data_Mn2O3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58375086
_cell_length_b 4.58375086
_cell_length_c 9.05402300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 92.67839445
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2O3F
_chemical_formula_sum 'Mn6 O9 F3'
_cell_volume 190.02419714
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.99917800 0.00082200 0.66672100 1
Mn Mn1 1 0.99917800 0.00082200 0.33327900 1
Mn Mn2 1 0.98690700 0.01309300 0.00000000 1
Mn Mn3 1 0.51907000 0.48093000 0.83272800 1
Mn Mn4 1 0.47461800 0.52538200 0.50000000 1
Mn Mn5 1 0.51907000 0.48093000 0.16727200 1
O O6 1 0.80891100 0.19108900 0.16799000 1
O O7 1 0.80891100 0.19108900 0.83201000 1
O O8 1 0.30329100 0.31341800 0.66726100 1
O O9 1 0.30329100 0.31341800 0.33273900 1
O O10 1 0.31576700 0.29395500 0.00000000 1
O O11 1 0.68658200 0.69670900 0.66726100 1
O O12 1 0.68658200 0.69670900 0.33273900 1
O O13 1 0.70604500 0.68423300 0.00000000 1
O O14 1 0.18638400 0.81361600 0.50000000 1
F F15 1 0.77817400 0.22182600 0.50000000 1
F F16 1 0.20902100 0.79097900 0.15746600 1
F F17 1 0.20902100 0.79097900 0.84253400 1
|
# generated using pymatgen
data_Mn2O3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32912999
_cell_length_b 6.63213399
_cell_length_c 9.05402300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2O3F
_chemical_formula_sum 'Mn12 O18 F6'
_cell_volume 380.04839353
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.49917800 0.33333333 1.0
Mn Mn1 1 0.50000000 0.49917800 0.66666667 1.0
Mn Mn2 1 0.50000000 0.48690700 0.00000000 1.0
Mn Mn3 1 0.50000000 0.01907000 0.16727200 1.0
Mn Mn4 1 0.50000000 0.97461800 0.50000000 1.0
Mn Mn5 1 0.50000000 0.01907000 0.83272800 1.0
Mn Mn6 1 0.00000000 0.99917800 0.33333333 1.0
Mn Mn7 1 0.00000000 0.99917800 0.66666667 1.0
Mn Mn8 1 0.00000000 0.98690700 0.00000000 1.0
Mn Mn9 1 0.00000000 0.51907000 0.16727200 1.0
Mn Mn10 1 0.00000000 0.47461800 0.50000000 1.0
Mn Mn11 1 0.00000000 0.51907000 0.83272800 1.0
O O12 1 0.50000000 0.30891100 0.83201000 1.0
O O13 1 0.50000000 0.30891100 0.16799000 1.0
O O14 1 0.30835450 0.99493650 0.33273900 1.0
O O15 1 0.30835450 0.99493650 0.66726100 1.0
O O16 1 0.30486100 0.01090600 0.00000000 1.0
O O17 1 0.69164550 0.99493650 0.33273900 1.0
O O18 1 0.69164550 0.99493650 0.66726100 1.0
O O19 1 0.69513900 0.01090600 0.00000000 1.0
O O20 1 0.50000000 0.68638400 0.50000000 1.0
O O21 1 0.00000000 0.80891100 0.83201000 1.0
O O22 1 0.00000000 0.80891100 0.16799000 1.0
O O23 1 0.80835450 0.49493650 0.33273900 1.0
O O24 1 0.80835450 0.49493650 0.66726100 1.0
O O25 1 0.80486100 0.51090600 0.00000000 1.0
O O26 1 0.19164550 0.49493650 0.33273900 1.0
O O27 1 0.19164550 0.49493650 0.66726100 1.0
O O28 1 0.19513900 0.51090600 0.00000000 1.0
O O29 1 0.00000000 0.18638400 0.50000000 1.0
F F30 1 0.50000000 0.27817400 0.50000000 1.0
F F31 1 0.50000000 0.70902100 0.84253400 1.0
F F32 1 0.50000000 0.70902100 0.15746600 1.0
F F33 1 0.00000000 0.77817400 0.50000000 1.0
F F34 1 0.00000000 0.20902100 0.84253400 1.0
F F35 1 0.00000000 0.20902100 0.15746600 1.0
|
[
[
-0.2102537464116769,
4.574979693210689,
3.0180076666666666
],
[
-0.2102537464116769,
4.574979693210689,
6.036507268583
],
[
-0.15137812012158877,
4.518793932700161,
9.054023
],
[
2.093279721674188,
2.3766883471762523,
1.5144845352560001
],
[
2.3065581292894595,
2.173154044656979,
4.5270115
],
[
2.093279721674188,
2.3766883471762523,
7.539538464744001
],
[
0.7026375246612758,
3.703795918860055,
7.533037676230001
],
[
0.7026375246612758,
3.703795918860055,
1.5209853237700002
],
[
1.3716658045115484,
1.3886916706868677,
3.0126265589970007
],
[
1.3716658045115484,
1.3886916706868677,
6.041396441002999
],
[
1.279779931516021,
1.4458160735985577,
9.054023
],
[
3.046476220056262,
3.14368281499791,
3.0126265589970007
],
[
3.046476220056262,
3.14368281499791,
6.041396441003001
],
[
2.9851204152684687,
3.2327988981872515,
9.054023
],
[
3.6894900230305776,
0.853404513649601,
4.5270115
],
[
0.8501120683234417,
3.5630590823502275,
4.5270115
],
[
3.580878862381183,
0.9570535284549815,
7.628322214282001
],
[
3.580878862381183,
0.9570535284549815,
1.4257007857180004
]
] |
[
[
4.583750860000001,
0,
2.8067379093939646e-16
],
[
-0.2141976600951952,
4.578743420302178,
2.806737909393964e-16
],
[
0,
0,
9.054023
]
] |
[
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9
] |
[
1,
1,
1
] | -2.035851
| 0
| 0.060602
| 38
| 38
|
[
"F",
"Mn",
"O"
] |
mp-975788
|
mp-975788
|
Pr2AgHg
|
# generated using pymatgen
data_Pr2AgHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41889585
_cell_length_b 5.41889585
_cell_length_c 5.41889585
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2AgHg
_chemical_formula_sum 'Pr2 Ag1 Hg1'
_cell_volume 112.51681071
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.25000000 0.25000000 0.25000000 1
Pr Pr1 1 0.75000000 0.75000000 0.75000000 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Hg Hg3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Pr2AgHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66347600
_cell_length_b 7.66347600
_cell_length_c 7.66347600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2AgHg
_chemical_formula_sum 'Pr8 Ag4 Hg4'
_cell_volume 450.06724359
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.75000000 0.25000000 0.75000000 1.0
Pr Pr1 1 0.75000000 0.25000000 0.25000000 1.0
Pr Pr2 1 0.75000000 0.75000000 0.25000000 1.0
Pr Pr3 1 0.75000000 0.75000000 0.75000000 1.0
Pr Pr4 1 0.25000000 0.25000000 0.25000000 1.0
Pr Pr5 1 0.25000000 0.25000000 0.75000000 1.0
Pr Pr6 1 0.25000000 0.75000000 0.75000000 1.0
Pr Pr7 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag8 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag9 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag10 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag11 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg12 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg13 1 0.00000000 0.50000000 0.50000000 1.0
Hg Hg14 1 0.50000000 0.00000000 0.50000000 1.0
Hg Hg15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.692901466562069,
3.318382450446332,
8.128343775
],
[
1.5643004888540228,
1.1061274834821107,
2.709447925
],
[
3.128600977708046,
2.2122549669642217,
5.418895849999999
],
[
0,
0,
0
]
] |
[
[
4.692901466562069,
0,
2.7094479250000005
],
[
1.5643004888540228,
4.424509933928443,
2.709447925
],
[
0,
0,
5.418895849999999
]
] |
[
59,
59,
47,
80
] |
[
1,
1,
1
] | -0.36544
| 0
| 0
| 225
| 225
|
[
"Pr",
"Ag",
"Hg"
] |
mp-1079213
|
mp-1079213
|
Y2CuGe6
|
# generated using pymatgen
data_Y2CuGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.87380228
_cell_length_b 10.87380228
_cell_length_c 4.09045800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.41134369
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2CuGe6
_chemical_formula_sum 'Y2 Cu1 Ge6'
_cell_volume 177.95588455
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.99715000 0.00285000 0.00000000 1
Y Y1 1 0.33112800 0.66887200 0.00000000 1
Cu Cu2 1 0.77669900 0.22330100 0.50000000 1
Ge Ge3 1 0.71643000 0.28357000 0.00000000 1
Ge Ge4 1 0.60053600 0.39946400 0.00000000 1
Ge Ge5 1 0.45584800 0.54415200 0.50000000 1
Ge Ge6 1 0.88540400 0.11459600 0.50000000 1
Ge Ge7 1 0.09978800 0.90021200 0.50000000 1
Ge Ge8 1 0.21601600 0.78398400 0.50000000 1
|
# generated using pymatgen
data_Y2CuGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07298000
_cell_length_b 21.36279799
_cell_length_c 4.09045800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2CuGe6
_chemical_formula_sum 'Y4 Cu2 Ge12'
_cell_volume 355.91176874
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.50285000 0.00000000 1.0
Y Y1 1 0.00000000 0.66887200 0.00000000 1.0
Y Y2 1 0.00000000 0.00285000 0.00000000 1.0
Y Y3 1 0.50000000 0.16887200 0.00000000 1.0
Cu Cu4 1 0.50000000 0.72330100 0.50000000 1.0
Cu Cu5 1 0.00000000 0.22330100 0.50000000 1.0
Ge Ge6 1 0.50000000 0.78357000 0.00000000 1.0
Ge Ge7 1 0.50000000 0.89946400 0.00000000 1.0
Ge Ge8 1 0.00000000 0.54415200 0.50000000 1.0
Ge Ge9 1 0.50000000 0.61459600 0.50000000 1.0
Ge Ge10 1 0.00000000 0.90021200 0.50000000 1.0
Ge Ge11 1 0.00000000 0.78398400 0.50000000 1.0
Ge Ge12 1 0.00000000 0.28357000 0.00000000 1.0
Ge Ge13 1 0.00000000 0.39946400 0.00000000 1.0
Ge Ge14 1 0.50000000 0.04415200 0.50000000 1.0
Ge Ge15 1 0.00000000 0.11459600 0.50000000 1.0
Ge Ge16 1 0.50000000 0.40021200 0.50000000 1.0
Ge Ge17 1 0.50000000 0.28398400 0.50000000 1.0
|
[
[
3.989509256639142,
2.12926006145932e-31,
10.05119130902596
],
[
1.3248139408638677,
9.020894237758865e-33,
6.948654943736637
],
[
3.1075042371983805,
2.0452289999999995,
5.425071104749411
],
[
2.8663732805836433,
2.1069604427829194e-31,
4.160338177289142
],
[
2.4026916020107736,
2.1069604427829194e-31,
1.7283257348215353
],
[
1.8238076674727364,
2.0452289999999995,
9.565879233385456
],
[
3.542423360442584,
2.0452289999999995,
7.7062238180774605
],
[
0.39924299222936044,
2.0452289999999995,
2.094031249322291
],
[
0.8642609753619428,
2.0452289999999995,
4.533052615080011
]
] |
[
[
4.000911855427109,
0,
-0.7628042902051235
],
[
6.577958157350995e-16,
4.090458,
2.504683148373342e-16
],
[
0,
0,
10.87380228
]
] |
[
39,
39,
29,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.414645
| 0
| 0.046924
| 38
| 38
|
[
"Cu",
"Ge",
"Y"
] |
mp-865077
|
mp-865077
|
NaCd3
|
# generated using pymatgen
data_NaCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11459951
_cell_length_b 5.11459951
_cell_length_c 5.11459951
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCd3
_chemical_formula_sum 'Na1 Cd3'
_cell_volume 94.60626595
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.25000000 0.25000000 0.25000000 1
Cd Cd2 1 0.75000000 0.75000000 0.75000000 1
Cd Cd3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_NaCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23313599
_cell_length_b 7.23313599
_cell_length_c 7.23313599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCd3
_chemical_formula_sum 'Na4 Cd12'
_cell_volume 378.42506271
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.00000000 0.50000000 0.50000000 1.0
Na Na2 1 0.50000000 0.00000000 0.50000000 1.0
Na Na3 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd4 1 0.75000000 0.25000000 0.75000000 1.0
Cd Cd5 1 0.75000000 0.25000000 0.25000000 1.0
Cd Cd6 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd7 1 0.75000000 0.75000000 0.25000000 1.0
Cd Cd8 1 0.75000000 0.75000000 0.75000000 1.0
Cd Cd9 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd10 1 0.25000000 0.25000000 0.25000000 1.0
Cd Cd11 1 0.25000000 0.25000000 0.75000000 1.0
Cd Cd12 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd13 1 0.25000000 0.75000000 0.75000000 1.0
Cd Cd14 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
4.429373105843442,
3.132039759547218,
7.671899264999999
],
[
1.4764577019478136,
1.0440132531824051,
2.557299754999999
],
[
2.952915403895628,
2.088026506364812,
5.114599509999999
]
] |
[
[
4.4293731058434425,
0,
2.5572997549999994
],
[
1.4764577019478133,
4.176053012729624,
2.5572997549999994
],
[
0,
0,
5.11459951
]
] |
[
11,
48,
48,
48
] |
[
1,
1,
1
] | -0.075997
| 0
| 0
| 225
| 225
|
[
"Na",
"Cd"
] |
mp-1519324
|
mp-1519324
|
SrEuTiNbO6
|
# generated using pymatgen
data_SrEuTiNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68323783
_cell_length_b 5.68323783
_cell_length_c 5.68323783
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrEuTiNbO6
_chemical_formula_sum 'Sr1 Eu1 Ti1 Nb1 O6'
_cell_volume 129.79934307
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.75000000 0.75000000 1
Eu Eu1 1 0.25000000 0.25000000 0.25000000 1
Ti Ti2 1 0.50000000 0.50000000 0.50000000 1
Nb Nb3 1 -0.00000000 -0.00000000 -0.00000000 1
O O4 1 0.74740413 0.25259587 0.25259587 1
O O5 1 0.25259587 0.74740413 0.74740413 1
O O6 1 0.74740413 0.25259587 0.74740413 1
O O7 1 0.25259587 0.74740413 0.25259587 1
O O8 1 0.74740413 0.74740413 0.25259587 1
O O9 1 0.25259587 0.25259587 0.74740413 1
|
# generated using pymatgen
data_SrEuTiNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03731202
_cell_length_b 8.03731202
_cell_length_c 8.03731202
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrEuTiNbO6
_chemical_formula_sum 'Sr4 Eu4 Ti4 Nb4 O24'
_cell_volume 519.19737176
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr1 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr2 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr3 1 0.25000000 0.25000000 0.25000000 1.0
Eu Eu4 1 0.75000000 0.25000000 0.25000000 1.0
Eu Eu5 1 0.75000000 0.75000000 0.75000000 1.0
Eu Eu6 1 0.25000000 0.25000000 0.75000000 1.0
Eu Eu7 1 0.25000000 0.75000000 0.25000000 1.0
Ti Ti8 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti9 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti10 1 0.50000000 0.00000000 0.00000000 1.0
Ti Ti11 1 0.50000000 0.50000000 0.50000000 1.0
Nb Nb12 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb13 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb14 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.00000000 0.25259587 1.0
O O17 1 0.00000000 0.00000000 0.74740413 1.0
O O18 1 0.00000000 0.75259587 0.50000000 1.0
O O19 1 0.00000000 0.24740413 0.50000000 1.0
O O20 1 0.74740413 0.00000000 0.00000000 1.0
O O21 1 0.75259587 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.75259587 1.0
O O23 1 0.00000000 0.50000000 0.24740413 1.0
O O24 1 0.00000000 0.25259587 0.00000000 1.0
O O25 1 0.00000000 0.74740413 0.00000000 1.0
O O26 1 0.74740413 0.50000000 0.50000000 1.0
O O27 1 0.75259587 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.75259587 1.0
O O29 1 0.50000000 0.00000000 0.24740413 1.0
O O30 1 0.50000000 0.75259587 0.00000000 1.0
O O31 1 0.50000000 0.24740413 0.00000000 1.0
O O32 1 0.24740413 0.00000000 0.50000000 1.0
O O33 1 0.25259587 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.25259587 1.0
O O35 1 0.50000000 0.50000000 0.74740413 1.0
O O36 1 0.50000000 0.25259587 0.50000000 1.0
O O37 1 0.50000000 0.74740413 0.50000000 1.0
O O38 1 0.24740413 0.50000000 0.00000000 1.0
O O39 1 0.25259587 0.50000000 0.50000000 1.0
|
[
[
1.640609445509582,
1.160086064198527,
2.841618915
],
[
4.921828336528747,
3.4802581925955822,
8.524856745000001
],
[
3.281218891019164,
2.3201721283970542,
5.68323783
],
[
0,
0,
0
],
[
2.4694317859470027,
3.4682124621496975,
4.277181319085762
],
[
4.0930059960913265,
1.1721317946444116,
7.089294340914238
],
[
4.093005996091326,
1.1721317946444112,
4.277181319085763
],
[
2.469431785947003,
3.468212462149698,
7.089294340914238
],
[
4.904793101163487,
3.468212462149697,
5.6832378299999995
],
[
1.6576446808748426,
1.1721317946444108,
5.68323783
]
] |
[
[
4.921828336528747,
0,
2.8416189150000006
],
[
1.6406094455095823,
4.640344256794109,
2.8416189150000006
],
[
0,
0,
5.68323783
]
] |
[
38,
63,
22,
41,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.360744
| 0
| 0.01254
| 216
| 216
|
[
"Eu",
"Nb",
"O",
"Sr",
"Ti"
] |
mp-644278
|
mp-644278
|
Y2H2C
|
# generated using pymatgen
data_Y2H2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67190164
_cell_length_b 3.67190164
_cell_length_c 6.02386200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999357
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2H2C
_chemical_formula_sum 'Y2 H2 C1'
_cell_volume 70.33763358
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.66666700 0.33333300 0.77467200 1
Y Y1 1 0.33333300 0.66666700 0.22532800 1
H H2 1 0.66666700 0.33333300 0.39148000 1
H H3 1 0.33333300 0.66666700 0.60852000 1
C C4 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Y2H2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67190164
_cell_length_b 3.67190164
_cell_length_c 6.02386200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2H2C
_chemical_formula_sum 'Y2 H2 C1'
_cell_volume 70.33762891
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.66666667 0.33333333 0.77467200 1.0
Y Y1 1 0.33333333 0.66666667 0.22532800 1.0
H H2 1 0.66666667 0.33333333 0.39148000 1.0
H H3 1 0.33333333 0.66666667 0.60852000 1.0
C C4 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
3.082015384803249e-16,
2.1199733316121665,
1.3573447767359996
],
[
1.8359509984349858,
1.0599866658060833,
4.666517223264001
],
[
3.082015384803249e-16,
2.1199733316121665,
3.66564050424
],
[
1.8359509984349858,
1.0599866658060833,
2.3582214957600014
],
[
0,
0,
0
]
] |
[
[
3.6719019968699707,
0,
1.0401651795809054e-15
],
[
-1.8359509984349853,
3.179959997418249,
2.2483912951049586e-16
],
[
0,
0,
6.023862
]
] |
[
39,
39,
1,
1,
6
] |
[
1,
1,
1
] | -0.601333
| 0
| 0.015111
| 164
| 164
|
[
"Y",
"H",
"C"
] |
mp-1208760
|
mp-1208760
|
Sr2ScNbO6
|
# generated using pymatgen
data_Sr2ScNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76486500
_cell_length_b 5.76668400
_cell_length_c 9.98083733
_cell_angle_alpha 54.62965178
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ScNbO6
_chemical_formula_sum 'Sr4 Sc2 Nb2 O12'
_cell_volume 270.56250687
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.48400500 0.75308100 0.25024000 1
Sr Sr1 1 0.51599500 0.24691900 0.74976000 1
Sr Sr2 1 0.98400500 0.24691900 0.24976000 1
Sr Sr3 1 0.01599500 0.75308100 0.75024000 1
Sc Sc4 1 0.00000000 0.00000000 0.00000000 1
Sc Sc5 1 0.50000000 0.00000000 0.50000000 1
Nb Nb6 1 0.00000000 0.50000000 0.50000000 1
Nb Nb7 1 0.50000000 0.50000000 0.00000000 1
O O8 1 0.71971600 0.20050300 0.03089200 1
O O9 1 0.28028400 0.79949700 0.96910800 1
O O10 1 0.21971600 0.79949700 0.46910800 1
O O11 1 0.78028400 0.20050300 0.53089200 1
O O12 1 0.00891400 0.68427700 0.25598200 1
O O13 1 0.99108600 0.31572300 0.74401800 1
O O14 1 0.50891400 0.31572300 0.24401800 1
O O15 1 0.49108600 0.68427700 0.75598200 1
O O16 1 0.23048800 0.24947900 0.03149500 1
O O17 1 0.76951200 0.75052100 0.96850500 1
O O18 1 0.73048800 0.75052100 0.46850500 1
O O19 1 0.26951200 0.24947900 0.53149500 1
|
# generated using pymatgen
data_Sr2ScNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76668400
_cell_length_b 5.76486500
_cell_length_c 9.98083733
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.37034822
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ScNbO6
_chemical_formula_sum 'Sr4 Sc2 Nb2 O12'
_cell_volume 270.56250690
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75308100 0.51599500 0.74976000 1.0
Sr Sr1 1 0.24691900 0.48400500 0.25024000 1.0
Sr Sr2 1 0.24691900 0.01599500 0.75024000 1.0
Sr Sr3 1 0.75308100 0.98400500 0.24976000 1.0
Sc Sc4 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc5 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb6 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb7 1 0.50000000 0.50000000 0.00000000 1.0
O O8 1 0.20050300 0.28028400 0.96910800 1.0
O O9 1 0.79949700 0.71971600 0.03089200 1.0
O O10 1 0.79949700 0.78028400 0.53089200 1.0
O O11 1 0.20050300 0.21971600 0.46910800 1.0
O O12 1 0.68427700 0.99108600 0.74401800 1.0
O O13 1 0.31572300 0.00891400 0.25598200 1.0
O O14 1 0.31572300 0.49108600 0.75598200 1.0
O O15 1 0.68427700 0.50891400 0.24401800 1.0
O O16 1 0.24947900 0.76951200 0.96850500 1.0
O O17 1 0.75052100 0.23048800 0.03149500 1.0
O O18 1 0.75052100 0.26951200 0.53149500 1.0
O O19 1 0.24947900 0.73048800 0.46850500 1.0
|
[
[
2.9746415156749997,
5.747527766926866,
2.0289790468083586
],
[
2.7902234843250002,
0.019151140652069753,
6.102013412123797
],
[
0.09220901567499908,
2.902490594441537,
2.028853453786607
],
[
5.672655984325001,
2.864188313137399,
6.102139005145549
],
[
0,
0,
0
],
[
2.8824325,
2.883339453789468,
4.065496229466078
],
[
5.764865,
0,
4.069328093901634
],
[
2.8824325,
2.883339453789468,
8.134824323367713
],
[
1.6157994216599998,
4.4322982417597085,
0.24552898662463724
],
[
4.14906557834,
1.334380665819228,
7.885463472307519
],
[
4.49823192166,
4.217720119608696,
3.812303513970329
],
[
1.2666330783399995,
1.54895878797024,
4.318688944961829
],
[
5.7134769933900005,
0.3445071646176735,
2.082891649439767
],
[
0.05138800660999954,
5.422171742961264,
6.0481008094923885
],
[
2.8310444933900003,
2.5388322891717947,
1.982604580026311
],
[
2.9338205066099996,
3.22784661840714,
6.148387878905846
],
[
4.43613279588,
4.146392068200852,
0.25081655631958366
],
[
1.3287322041200003,
1.6202868393780843,
7.880175902612572
],
[
1.553700295879999,
4.503626293167552,
3.8070159442753817
],
[
4.211164704120001,
1.2630526144113838,
4.323976514656774
]
] |
[
[
5.764865,
0,
3.529961734883303e-16
],
[
-3.5310724329385497e-16,
5.766678907578936,
-0.0076637288711124685
],
[
0,
0,
8.138656187803269
]
] |
[
38,
38,
38,
38,
21,
21,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.5007
| 2.942
| 0
| 14
| 14
|
[
"Nb",
"O",
"Sc",
"Sr"
] |
mp-697096
|
mp-697096
|
Na2H4Pt
|
# generated using pymatgen
data_Na2H4Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03143689
_cell_length_b 5.03143689
_cell_length_c 5.03143689
_cell_angle_alpha 116.70788536
_cell_angle_beta 116.70788536
_cell_angle_gamma 95.80344465
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2H4Pt
_chemical_formula_sum 'Na2 H4 Pt1'
_cell_volume 94.02557679
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.75000000 0.25000000 0.50000000 1
Na Na1 1 0.25000000 0.75000000 0.50000000 1
H H2 1 0.22203300 0.22203300 0.44406600 1
H H3 1 0.77796700 0.77796700 0.55593400 1
H H4 1 0.22203300 0.77796700 0.00000000 1
H H5 1 0.77796700 0.22203300 0.00000000 1
Pt Pt6 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Na2H4Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27969200
_cell_length_b 5.27969200
_cell_length_c 6.74619400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2H4Pt
_chemical_formula_sum 'Na4 H8 Pt2'
_cell_volume 188.05115361
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.00000000 0.75000000 1.0
Na Na1 1 0.00000000 0.50000000 0.75000000 1.0
Na Na2 1 0.00000000 0.50000000 0.25000000 1.0
Na Na3 1 0.50000000 0.00000000 0.25000000 1.0
H H4 1 0.22203300 0.22203300 0.00000000 1.0
H H5 1 0.27796700 0.27796700 0.50000000 1.0
H H6 1 0.72203300 0.27796700 0.50000000 1.0
H H7 1 0.27796700 0.72203300 0.50000000 1.0
H H8 1 0.72203300 0.72203300 0.50000000 1.0
H H9 1 0.77796700 0.77796700 0.00000000 1.0
H H10 1 0.22203300 0.77796700 0.00000000 1.0
H H11 1 0.77796700 0.22203300 0.00000000 1.0
Pt Pt12 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt13 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0.15677742800534245,
3.118324000379026,
-0.2543796625494709
],
[
1.5504693376868268,
1.039441333459675,
2.5157184447348535
],
[
0.33022533187369246,
3.234604223470493,
2.261338782420868
],
[
1.3770214338184776,
0.9231611103682077,
-2.354855612737575e-10
],
[
-2.1684926277983494,
3.234604223470493,
0.7213470615406716
],
[
3.87573939349052,
0.9231611103682082,
1.5399917206447105
],
[
0,
0,
0
]
] |
[
[
4.494630585055138,
0,
-2.2613387832459684
],
[
-2.787383819362968,
4.157765333838701,
-0.5087593245686496
],
[
0,
0,
5.03143689
]
] |
[
11,
11,
1,
1,
1,
1,
78
] |
[
1,
1,
1
] | -0.360574
| 2.3317
| 0
| 139
| 139
|
[
"Na",
"H",
"Pt"
] |
mp-1187459
|
mp-1187459
|
TiGaCu2
|
# generated using pymatgen
data_TiGaCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25530780
_cell_length_b 4.25530780
_cell_length_c 4.25530780
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiGaCu2
_chemical_formula_sum 'Ti1 Ga1 Cu2'
_cell_volume 54.48512354
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.50000000 0.50000000 0.50000000 1
Cu Cu2 1 0.25000000 0.25000000 0.25000000 1
Cu Cu3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_TiGaCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01791400
_cell_length_b 6.01791400
_cell_length_c 6.01791400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiGaCu2
_chemical_formula_sum 'Ti4 Ga4 Cu8'
_cell_volume 217.94049446
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti1 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti2 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti3 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga4 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga5 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga6 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga7 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu8 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu9 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu10 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu11 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu12 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu13 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu14 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.456803103814714,
1.7372221347475414,
4.2553078
],
[
3.685204655722071,
2.6058332021213126,
6.3829617
],
[
1.228401551907357,
0.8686110673737709,
2.1276539000000008
]
] |
[
[
3.685204655722071,
0,
2.1276539000000003
],
[
1.2284015519073572,
3.4744442694950837,
2.1276539000000003
],
[
0,
0,
4.2553078
]
] |
[
22,
31,
29,
29
] |
[
1,
1,
1
] | -0.236541
| 0
| 0
| 225
| 225
|
[
"Cu",
"Ga",
"Ti"
] |
mp-23123
|
mp-23123
|
FeMoClO4
|
# generated using pymatgen
data_FeMoClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62605900
_cell_length_b 6.78433500
_cell_length_c 6.78433500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeMoClO4
_chemical_formula_sum 'Fe2 Mo2 Cl2 O8'
_cell_volume 258.95175064
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.73246100 0.75000000 0.75000000 1
Fe Fe1 1 0.26753900 0.25000000 0.25000000 1
Mo Mo2 1 0.00000000 0.75000000 0.25000000 1
Mo Mo3 1 0.00000000 0.25000000 0.75000000 1
Cl Cl4 1 0.66448800 0.25000000 0.25000000 1
Cl Cl5 1 0.33551200 0.75000000 0.75000000 1
O O6 1 0.18515500 0.96512300 0.25000000 1
O O7 1 0.18515500 0.53487700 0.25000000 1
O O8 1 0.18515500 0.25000000 0.53487700 1
O O9 1 0.18515500 0.25000000 0.96512300 1
O O10 1 0.81484500 0.75000000 0.46512300 1
O O11 1 0.81484500 0.03487700 0.75000000 1
O O12 1 0.81484500 0.75000000 0.03487700 1
O O13 1 0.81484500 0.46512300 0.75000000 1
|
# generated using pymatgen
data_FeMoClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78433500
_cell_length_b 6.78433500
_cell_length_c 5.62605900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeMoClO4
_chemical_formula_sum 'Fe2 Mo2 Cl2 O8'
_cell_volume 258.95175064
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.50000000 0.00000000 0.73246100 1.0
Fe Fe1 1 0.00000000 0.50000000 0.26753900 1.0
Mo Mo2 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo3 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl4 1 0.00000000 0.50000000 0.66448800 1.0
Cl Cl5 1 0.50000000 0.00000000 0.33551200 1.0
O O6 1 0.00000000 0.21512300 0.18515500 1.0
O O7 1 0.00000000 0.78487700 0.18515500 1.0
O O8 1 0.28487700 0.50000000 0.18515500 1.0
O O9 1 0.71512300 0.50000000 0.18515500 1.0
O O10 1 0.21512300 0.00000000 0.81484500 1.0
O O11 1 0.50000000 0.28487700 0.81484500 1.0
O O12 1 0.78487700 0.00000000 0.81484500 1.0
O O13 1 0.50000000 0.71512300 0.81484500 1.0
|
[
[
4.120868801199,
5.08825125,
5.08825125
],
[
1.5051901988010001,
1.69608375,
1.6960837500000001
],
[
-3.1156553032850093e-16,
5.08825125,
1.6960837500000001
],
[
-1.0385517677616698e-16,
1.69608375,
5.08825125
],
[
3.7384486927919998,
1.69608375,
1.6960837500000001
],
[
1.8876103072079995,
5.08825125,
5.08825125
],
[
1.0416929541449995,
6.547717748204999,
1.6960837500000003
],
[
1.0416929541449997,
3.628784751795,
1.6960837500000001
],
[
1.041692954145,
1.69608375,
3.628784751795
],
[
1.041692954145,
1.69608375,
6.547717748205
],
[
4.584366045855,
5.08825125,
3.1555502482050004
],
[
4.584366045855,
0.23661725179499998,
5.08825125
],
[
4.584366045855,
5.08825125,
0.23661725179500057
],
[
4.584366045855,
3.155550248205,
5.08825125
]
] |
[
[
5.626059,
0,
3.444967573082079e-16
],
[
-4.154207071046679e-16,
6.784335,
4.154207071046679e-16
],
[
0,
0,
6.784335
]
] |
[
26,
26,
42,
42,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.746365
| 1.5746
| 0.01747
| 129
| 129
|
[
"Cl",
"Fe",
"Mo",
"O"
] |
mp-1222770
|
mp-1222770
|
Lu4Ge8Rh
|
# generated using pymatgen
data_Lu4Ge8Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96816700
_cell_length_b 4.08307700
_cell_length_c 16.02800900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu4Ge8Rh
_chemical_formula_sum 'Lu4 Ge8 Rh1'
_cell_volume 259.69111366
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.25000000 0.00000000 0.09693100 1
Lu Lu1 1 0.25000000 0.50000000 0.61004700 1
Lu Lu2 1 0.75000000 0.50000000 0.39941700 1
Lu Lu3 1 0.75000000 0.00000000 0.89485200 1
Ge Ge4 1 0.25000000 0.00000000 0.46761800 1
Ge Ge5 1 0.25000000 0.50000000 0.94024200 1
Ge Ge6 1 0.75000000 0.50000000 0.04785000 1
Ge Ge7 1 0.75000000 0.00000000 0.57097700 1
Ge Ge8 1 0.25000000 0.50000000 0.22887500 1
Ge Ge9 1 0.25000000 0.00000000 0.75031900 1
Ge Ge10 1 0.75000000 0.00000000 0.22724200 1
Ge Ge11 1 0.75000000 0.50000000 0.75513900 1
Rh Rh12 1 0.25000000 0.00000000 0.31749200 1
|
# generated using pymatgen
data_Lu4Ge8Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96816700
_cell_length_b 4.08307700
_cell_length_c 16.02800900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu4Ge8Rh
_chemical_formula_sum 'Lu4 Ge8 Rh1'
_cell_volume 259.69111366
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.09693100 1.0
Lu Lu1 1 0.00000000 0.50000000 0.61004700 1.0
Lu Lu2 1 0.50000000 0.50000000 0.39941700 1.0
Lu Lu3 1 0.50000000 0.00000000 0.89485200 1.0
Ge Ge4 1 0.00000000 0.00000000 0.46761800 1.0
Ge Ge5 1 0.00000000 0.50000000 0.94024200 1.0
Ge Ge6 1 0.50000000 0.50000000 0.04785000 1.0
Ge Ge7 1 0.50000000 0.00000000 0.57097700 1.0
Ge Ge8 1 0.00000000 0.50000000 0.22887500 1.0
Ge Ge9 1 0.00000000 0.00000000 0.75031900 1.0
Ge Ge10 1 0.50000000 0.00000000 0.22724200 1.0
Ge Ge11 1 0.50000000 0.50000000 0.75513900 1.0
Rh Rh12 1 0.00000000 0.00000000 0.31749200 1.0
|
[
[
0.99204175,
0,
1.5536109403790002
],
[
0.9920417499999999,
2.0415385,
9.777838806423
],
[
2.97612525,
2.0415385,
6.401859270753001
],
[
2.97612525,
0,
14.342695909668
],
[
0.99204175,
0,
7.494985512562
],
[
0.9920417499999999,
2.0415385,
15.070207238178002
],
[
2.97612525,
2.0415385,
0.7669402306500003
],
[
2.97612525,
0,
9.151624494793
],
[
0.9920417499999999,
2.0415385,
3.6684105598750003
],
[
0.99204175,
0,
12.026119684871
],
[
2.97612525,
0,
3.6422368211780003
],
[
2.97612525,
2.0415385,
12.103374688251002
],
[
0.99204175,
0,
5.088764633428
]
] |
[
[
3.968167,
0,
2.4298015075160777e-16
],
[
-2.500163589361089e-16,
4.083077,
2.500163589361089e-16
],
[
0,
0,
16.028009
]
] |
[
71,
71,
71,
71,
32,
32,
32,
32,
32,
32,
32,
32,
45
] |
[
1,
1,
1
] | -0.593706
| 0
| 0.049835
| 25
| 25
|
[
"Ge",
"Lu",
"Rh"
] |
mp-625718
|
mp-625718
|
Y(HO)3
|
# generated using pymatgen
data_Y(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51468700
_cell_length_b 6.33332500
_cell_length_c 6.44006715
_cell_angle_alpha 61.51872145
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(HO)3
_chemical_formula_sum 'Y2 H6 O6'
_cell_volume 126.00400503
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.25000000 0.34214700 0.82667400 1
Y Y1 1 0.75000000 0.65785300 0.17332600 1
H H2 1 0.25000000 0.85269000 0.36314000 1
H H3 1 0.25000000 0.26664300 0.36726800 1
H H4 1 0.25000000 0.85973700 0.80521400 1
H H5 1 0.75000000 0.14731000 0.63686000 1
H H6 1 0.75000000 0.73335700 0.63273200 1
H H7 1 0.75000000 0.14026300 0.19478600 1
O O8 1 0.25000000 0.90687600 0.19421400 1
O O9 1 0.25000000 0.39017200 0.41613200 1
O O10 1 0.25000000 0.68662600 0.90668300 1
O O11 1 0.75000000 0.09312400 0.80578600 1
O O12 1 0.75000000 0.60982800 0.58386800 1
O O13 1 0.75000000 0.31337400 0.09331700 1
|
# generated using pymatgen
data_Y(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33332500
_cell_length_b 3.51468700
_cell_length_c 6.44006715
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.48127855
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(HO)3
_chemical_formula_sum 'Y2 H6 O6'
_cell_volume 126.00400503
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.65785300 0.75000000 0.82667400 1.0
Y Y1 1 0.34214700 0.25000000 0.17332600 1.0
H H2 1 0.14731000 0.75000000 0.36314000 1.0
H H3 1 0.73335700 0.75000000 0.36726800 1.0
H H4 1 0.14026300 0.75000000 0.80521400 1.0
H H5 1 0.85269000 0.25000000 0.63686000 1.0
H H6 1 0.26664300 0.25000000 0.63273200 1.0
H H7 1 0.85973700 0.25000000 0.19478600 1.0
O O8 1 0.09312400 0.75000000 0.19421400 1.0
O O9 1 0.60982800 0.75000000 0.41613200 1.0
O O10 1 0.31337400 0.75000000 0.90668300 1.0
O O11 1 0.90687600 0.25000000 0.80578600 1.0
O O12 1 0.39017200 0.25000000 0.58386800 1.0
O O13 1 0.68662600 0.25000000 0.09331700 1.0
|
[
[
2.6360152499999994,
3.6621502471019958,
3.3369998198418482
],
[
0.8786717499999999,
1.9046712876512024,
0.08288462776528904
],
[
2.63601525,
0.820048480284494,
1.8937428709615076
],
[
2.6360152499999994,
4.082467540262002,
0.15035845596747624
],
[
2.63601525,
0.7808190889290886,
4.762012343734369
],
[
0.8786717499999996,
4.746773054468704,
1.5261415766456297
],
[
0.8786717499999999,
1.4843539944911968,
3.2695259916396595
],
[
0.8786717499999996,
4.78600244582411,
-1.3421278961272336
],
[
2.63601525,
0.5184046886023568,
0.9694997074924673
],
[
2.63601525,
3.3948036428954738,
0.8381260462289646
],
[
2.63601525,
1.744497131631749,
4.892652669583789
],
[
0.8786717499999996,
5.048416846150841,
2.4503847401146692
],
[
0.8786717499999994,
2.1720178918577244,
2.581758401378172
],
[
0.8786717499999998,
3.822324403121449,
-1.4727682219766527
]
] |
[
[
3.514687,
0,
2.1521250922774066e-16
],
[
-3.40869508698003e-16,
5.566821534753198,
-3.020182702392864
],
[
0,
0,
6.44006715
]
] |
[
39,
39,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.227333
| 4.2536
| 0.022902
| 11
| 11
|
[
"H",
"O",
"Y"
] |
mp-1027627
|
mp-1027627
|
TeMo2SeS2
|
# generated using pymatgen
data_TeMo2SeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30911865
_cell_length_b 3.30911865
_cell_length_c 37.58381000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001295
_symmetry_Int_Tables_number 1
_chemical_formula_structural TeMo2SeS2
_chemical_formula_sum 'Te2 Mo4 Se2 S4'
_cell_volume 356.41506854
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.33333300 0.66666700 0.70837900 1
Te Te1 1 0.33333300 0.66666700 0.60676800 1
Mo Mo2 1 0.33333300 0.66666700 0.09391700 1
Mo Mo3 1 0.33333300 0.66666700 0.46962200 1
Mo Mo4 1 0.66666700 0.33333300 0.28180700 1
Mo Mo5 1 0.66666700 0.33333300 0.65760000 1
Se Se6 1 0.66666700 0.33333300 0.42498800 1
Se Se7 1 0.66666700 0.33333300 0.51423600 1
S S8 1 0.33333300 0.66666700 0.32248300 1
S S9 1 0.66666700 0.33333300 0.05324400 1
S S10 1 0.66666700 0.33333300 0.13461000 1
S S11 1 0.33333300 0.66666700 0.24109400 1
|
# generated using pymatgen
data_TeMo2SeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30911865
_cell_length_b 3.30911865
_cell_length_c 37.58381000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TeMo2SeS2
_chemical_formula_sum 'Te2 Mo4 Se2 S4'
_cell_volume 356.41511554
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.33333333 0.66666667 0.70837900 1.0
Te Te1 1 0.33333333 0.66666667 0.60676800 1.0
Mo Mo2 1 0.33333333 0.66666667 0.09391700 1.0
Mo Mo3 1 0.33333333 0.66666667 0.46962200 1.0
Mo Mo4 1 0.66666667 0.33333333 0.28180700 1.0
Mo Mo5 1 0.66666667 0.33333333 0.65760000 1.0
Se Se6 1 0.66666667 0.33333333 0.42498800 1.0
Se Se7 1 0.66666667 0.33333333 0.51423600 1.0
S S8 1 0.33333333 0.66666667 0.32248300 1.0
S S9 1 0.66666667 0.33333333 0.05324400 1.0
S S10 1 0.66666667 0.33333333 0.13461000 1.0
S S11 1 0.33333333 0.66666667 0.24109400 1.0
|
[
[
1.6545590011379017,
0.9552603340062373,
10.960228256010005
],
[
1.6545590011379017,
0.9552603340062373,
14.779156773920002
],
[
1.6545590011379017,
0.9552603340062373,
34.05405131623
],
[
1.6545590011379017,
0.9552603340062373,
19.93362598018
],
[
-3.445065715026379e-16,
1.9105206680124747,
26.992429255330002
],
[
-3.445065715026379e-16,
1.9105206680124747,
12.868696544000006
],
[
-3.445065715026379e-16,
1.9105206680124747,
21.611141755720002
],
[
-3.445065715026379e-16,
1.9105206680124747,
18.25686188084
],
[
1.6545590011379017,
0.9552603340062373,
25.463670199769997
],
[
-3.445065715026379e-16,
1.9105206680124747,
35.58269762036
],
[
-3.445065715026379e-16,
1.9105206680124747,
32.5246533359
],
[
1.6545590011379017,
0.9552603340062373,
28.522578911860002
]
] |
[
[
3.3091180022758033,
0,
9.37396837940037e-16
],
[
-1.6545590011379017,
2.8657810020187116,
2.0262507813606552e-16
],
[
0,
0,
37.58381
]
] |
[
52,
52,
42,
42,
42,
42,
34,
34,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.933476
| 0
| 0.053411
| 156
| 156
|
[
"Mo",
"S",
"Se",
"Te"
] |
mvc-13180
|
mvc-13180
|
CrSe2
|
# generated using pymatgen
data_CrSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10757715
_cell_length_b 7.10757715
_cell_length_c 7.10757715
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrSe2
_chemical_formula_sum 'Cr4 Se8'
_cell_volume 253.89242839
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.62500000 0.62500000 0.12500000 1
Cr Cr1 1 0.62500000 0.12500000 0.62500000 1
Cr Cr2 1 0.62500000 0.62500000 0.62500000 1
Cr Cr3 1 0.12500000 0.62500000 0.62500000 1
Se Se4 1 0.37527300 0.37527300 0.37527300 1
Se Se5 1 0.37581800 0.87472700 0.87472700 1
Se Se6 1 0.87472700 0.37581800 0.87472700 1
Se Se7 1 0.87472700 0.87472700 0.37581800 1
Se Se8 1 0.37527300 0.87418200 0.37527300 1
Se Se9 1 0.37527300 0.37527300 0.87418200 1
Se Se10 1 0.87418200 0.37527300 0.37527300 1
Se Se11 1 0.87472700 0.87472700 0.87472700 1
|
# generated using pymatgen
data_CrSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.05163200
_cell_length_b 10.05163200
_cell_length_c 10.05163200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrSe2
_chemical_formula_sum 'Cr16 Se32'
_cell_volume 1015.56971389
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.12500000 0.87500000 0.87500000 1.0
Cr Cr1 1 0.37500000 0.37500000 0.12500000 1.0
Cr Cr2 1 0.12500000 0.12500000 0.12500000 1.0
Cr Cr3 1 0.37500000 0.62500000 0.87500000 1.0
Cr Cr4 1 0.12500000 0.37500000 0.37500000 1.0
Cr Cr5 1 0.37500000 0.87500000 0.62500000 1.0
Cr Cr6 1 0.12500000 0.62500000 0.62500000 1.0
Cr Cr7 1 0.37500000 0.12500000 0.37500000 1.0
Cr Cr8 1 0.62500000 0.87500000 0.37500000 1.0
Cr Cr9 1 0.87500000 0.37500000 0.62500000 1.0
Cr Cr10 1 0.62500000 0.12500000 0.62500000 1.0
Cr Cr11 1 0.87500000 0.62500000 0.37500000 1.0
Cr Cr12 1 0.62500000 0.37500000 0.87500000 1.0
Cr Cr13 1 0.87500000 0.87500000 0.12500000 1.0
Cr Cr14 1 0.62500000 0.62500000 0.12500000 1.0
Cr Cr15 1 0.87500000 0.12500000 0.87500000 1.0
Se Se16 1 0.37527300 0.37527300 0.87527300 1.0
Se Se17 1 0.12527300 0.37472700 0.12527300 1.0
Se Se18 1 0.12527300 0.12527300 0.37472700 1.0
Se Se19 1 0.37472700 0.12527300 0.12527300 1.0
Se Se20 1 0.12472700 0.12472700 0.87527300 1.0
Se Se21 1 0.37527300 0.62472700 0.12472700 1.0
Se Se22 1 0.12472700 0.87527300 0.12472700 1.0
Se Se23 1 0.37472700 0.37472700 0.37472700 1.0
Se Se24 1 0.37527300 0.87527300 0.37527300 1.0
Se Se25 1 0.12527300 0.87472700 0.62527300 1.0
Se Se26 1 0.12527300 0.62527300 0.87472700 1.0
Se Se27 1 0.37472700 0.62527300 0.62527300 1.0
Se Se28 1 0.12472700 0.62472700 0.37527300 1.0
Se Se29 1 0.37527300 0.12472700 0.62472700 1.0
Se Se30 1 0.12472700 0.37527300 0.62472700 1.0
Se Se31 1 0.37472700 0.87472700 0.87472700 1.0
Se Se32 1 0.87527300 0.37527300 0.37527300 1.0
Se Se33 1 0.62527300 0.37472700 0.62527300 1.0
Se Se34 1 0.62527300 0.12527300 0.87472700 1.0
Se Se35 1 0.87472700 0.12527300 0.62527300 1.0
Se Se36 1 0.62472700 0.12472700 0.37527300 1.0
Se Se37 1 0.87527300 0.62472700 0.62472700 1.0
Se Se38 1 0.62472700 0.87527300 0.62472700 1.0
Se Se39 1 0.87472700 0.37472700 0.87472700 1.0
Se Se40 1 0.87527300 0.87527300 0.87527300 1.0
Se Se41 1 0.62527300 0.87472700 0.12527300 1.0
Se Se42 1 0.62527300 0.62527300 0.37472700 1.0
Se Se43 1 0.87472700 0.62527300 0.12527300 1.0
Se Se44 1 0.62472700 0.62472700 0.87527300 1.0
Se Se45 1 0.87527300 0.12472700 0.12472700 1.0
Se Se46 1 0.62472700 0.37527300 0.12472700 1.0
Se Se47 1 0.87472700 0.87472700 0.37472700 1.0
|
[
[
4.103561580838534,
5.077898386448154,
7.107577150000003
],
[
3.0776711856289007,
2.1762421656206383,
5.3306828625000025
],
[
6.1553423712578,
2.1762421656206388,
7.107577150000004
],
[
3.0776711856289007,
2.1762421656206383,
8.884471437500002
],
[
2.0562618796655436,
3.6254859717378243,
7.107577150000003
],
[
1.028124784490402,
0.7269983595034519,
5.326805679164678
],
[
1.028124784490402,
0.7269983595034519,
1.7807714708353275
],
[
2.0517766868576857,
3.622323166457124,
3.553788575000003
],
[
5.127217586767402,
3.6254859717378243,
8.880594254164679
],
[
4.103565684400116,
0.7301611647841539,
7.107577150000003
],
[
5.127217586767402,
3.6254859717378243,
5.334560045835329
],
[
4.099080491592259,
0.7269983595034532,
3.5537885750000044
]
] |
[
[
6.1553423712578,
0,
3.5537885750000013
],
[
2.051780790419267,
5.803312441655032,
3.553788575000001
],
[
0,
0,
7.10757715
]
] |
[
24,
24,
24,
24,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.741888
| 0
| 0.02667
| 227
| 227
|
[
"Cr",
"Se"
] |
mp-1072087
|
mp-1072087
|
LaAu2
|
# generated using pymatgen
data_LaAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05749770
_cell_length_b 6.05749770
_cell_length_c 6.05749770
_cell_angle_alpha 133.58909590
_cell_angle_beta 105.04176918
_cell_angle_gamma 92.92307426
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAu2
_chemical_formula_sum 'La2 Au4'
_cell_volume 146.83457338
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.21583200 0.46583200 0.75000000 1
La La1 1 0.78416800 0.53416800 0.25000000 1
Au Au2 1 0.37425600 0.83610400 0.53815200 1
Au Au3 1 0.62574400 0.16389600 0.46184800 1
Au Au4 1 0.20204900 0.16389600 0.03815200 1
Au Au5 1 0.79795100 0.83610400 0.96184800 1
|
# generated using pymatgen
data_LaAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77366400
_cell_length_b 7.37163799
_cell_length_c 8.34530999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAu2
_chemical_formula_sum 'La4 Au8'
_cell_volume 293.66914604
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.75000000 0.46583200 1.0
La La1 1 0.00000000 0.25000000 0.53416800 1.0
La La2 1 0.50000000 0.25000000 0.96583200 1.0
La La3 1 0.50000000 0.75000000 0.03416800 1.0
Au Au4 1 0.50000000 0.03815200 0.33610400 1.0
Au Au5 1 0.50000000 0.96184800 0.66389600 1.0
Au Au6 1 0.00000000 0.03815200 0.16389600 1.0
Au Au7 1 0.00000000 0.96184800 0.83610400 1.0
Au Au8 1 0.00000000 0.53815200 0.83610400 1.0
Au Au9 1 0.00000000 0.46184800 0.16389600 1.0
Au Au10 1 0.50000000 0.53815200 0.66389600 1.0
Au Au11 1 0.50000000 0.46184800 0.33610400 1.0
|
[
[
2.5902666571109743,
1.5699891123624223,
6.073038381766456
],
[
3.720163583299784,
3.9548733364791886,
3.437483989976558
],
[
5.018390845066104,
3.8787186324843557,
6.466786390508695
],
[
1.2920393953446534,
1.6461438163572564,
3.0437359812343203
],
[
2.400256739917646,
4.830144145074472,
6.516254310909221
],
[
3.9101735004931117,
0.6947183037671405,
2.994268060833795
]
] |
[
[
4.387464310782156,
0,
1.8809638136400872
],
[
1.922965929628602,
5.524862448841612,
1.5720608577191792
],
[
0,
0,
6.057497700383749
]
] |
[
57,
57,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.805863
| 0
| 0
| 74
| 74
|
[
"Au",
"La"
] |
mp-27869
|
mp-27869
|
Ba2PCl
|
# generated using pymatgen
data_Ba2PCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15288703
_cell_length_b 8.15288703
_cell_length_c 8.15288746
_cell_angle_alpha 33.31148704
_cell_angle_beta 33.31148704
_cell_angle_gamma 33.31148257
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2PCl
_chemical_formula_sum 'Ba2 P1 Cl1'
_cell_volume 145.52849924
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75963800 0.75963800 0.75963800 1
Ba Ba1 1 0.24036200 0.24036200 0.24036200 1
P P2 1 0.50000000 0.50000000 0.50000000 1
Cl Cl3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ba2PCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67357037
_cell_length_b 4.67357037
_cell_length_c 23.08028033
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2PCl
_chemical_formula_sum 'Ba6 P3 Cl3'
_cell_volume 436.58547504
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.75963800 1.0
Ba Ba1 1 0.33333333 0.66666667 0.90702867 1.0
Ba Ba2 1 0.66666667 0.33333333 0.09297133 1.0
Ba Ba3 1 0.00000000 0.00000000 0.24036200 1.0
Ba Ba4 1 0.33333333 0.66666667 0.42630467 1.0
Ba Ba5 1 0.66666667 0.33333333 0.57369533 1.0
P P6 1 0.66666667 0.33333333 0.83333333 1.0
P P7 1 0.33333333 0.66666667 0.16666667 1.0
P P8 1 1.00000000 1.00000000 0.50000000 1.0
Cl Cl9 1 0.00000000 0.00000000 0.00000000 1.0
Cl Cl10 1 0.66666667 0.33333333 0.33333333 1.0
Cl Cl11 1 0.33333333 0.66666667 0.66666667 1.0
|
[
[
4.94969043821494,
3.028370053970345,
7.9140670238274335
],
[
1.5661637426119013,
0.9582262642369392,
2.9179044430888528
],
[
3.2579270904134203,
1.9932981591036418,
5.415985733458142
],
[
0,
0,
0
]
] |
[
[
4.47748708694538,
0,
1.3395420034581418
],
[
2.0383670938814613,
3.9865963182072837,
1.3395420034581418
],
[
0,
0,
8.15288746
]
] |
[
56,
56,
15,
17
] |
[
1,
1,
1
] | -1.81781
| 1.3661
| 0
| 166
| 166
|
[
"Ba",
"Cl",
"P"
] |
mp-554702
|
mp-554702
|
NaZr2NiF11
|
# generated using pymatgen
data_NaZr2NiF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71927828
_cell_length_b 5.71927828
_cell_length_c 7.87009535
_cell_angle_alpha 69.24718594
_cell_angle_beta 69.24718594
_cell_angle_gamma 72.78945205
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaZr2NiF11
_chemical_formula_sum 'Na1 Zr2 Ni1 F11'
_cell_volume 220.79837631
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
Zr Zr1 1 0.50805300 0.50805300 0.76232100 1
Zr Zr2 1 0.49194700 0.49194700 0.23767900 1
Ni Ni3 1 0.00000000 0.00000000 0.50000000 1
F F4 1 0.22067900 0.81390100 0.68522900 1
F F5 1 0.18609900 0.77932100 0.31477100 1
F F6 1 0.77932100 0.18609900 0.31477100 1
F F7 1 0.81390100 0.22067900 0.68522900 1
F F8 1 0.50000000 0.50000000 0.50000000 1
F F9 1 0.67216700 0.32783300 0.00000000 1
F F10 1 0.32783300 0.67216700 0.00000000 1
F F11 1 0.24369300 0.24369300 0.35215900 1
F F12 1 0.75630700 0.75630700 0.64784100 1
F F13 1 0.26850000 0.26850000 0.88947500 1
F F14 1 0.73150000 0.73150000 0.11052500 1
|
# generated using pymatgen
data_NaZr2NiF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.20744800
_cell_length_b 6.78700800
_cell_length_c 7.87009535
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.11653744
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaZr2NiF11
_chemical_formula_sum 'Na2 Zr4 Ni2 F22'
_cell_volume 441.59675249
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.50000000 0.50000000 0.00000000 1.0
Zr Zr2 1 0.00805300 0.50000000 0.23767900 1.0
Zr Zr3 1 0.99194700 0.50000000 0.76232100 1.0
Zr Zr4 1 0.50805300 0.00000000 0.23767900 1.0
Zr Zr5 1 0.49194700 0.00000000 0.76232100 1.0
Ni Ni6 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni7 1 0.50000000 0.50000000 0.50000000 1.0
F F8 1 0.01729000 0.79661100 0.31477100 1.0
F F9 1 0.98271000 0.79661100 0.68522900 1.0
F F10 1 0.98271000 0.20338900 0.68522900 1.0
F F11 1 0.01729000 0.20338900 0.31477100 1.0
F F12 1 0.00000000 0.50000000 0.50000000 1.0
F F13 1 0.00000000 0.32783300 0.00000000 1.0
F F14 1 0.00000000 0.67216700 0.00000000 1.0
F F15 1 0.74369300 0.50000000 0.64784100 1.0
F F16 1 0.25630700 0.50000000 0.35215900 1.0
F F17 1 0.76850000 0.50000000 0.11052500 1.0
F F18 1 0.23150000 0.50000000 0.88947500 1.0
F F19 1 0.51729000 0.29661100 0.31477100 1.0
F F20 1 0.48271000 0.29661100 0.68522900 1.0
F F21 1 0.48271000 0.70338900 0.68522900 1.0
F F22 1 0.51729000 0.70338900 0.31477100 1.0
F F23 1 0.50000000 0.00000000 0.50000000 1.0
F F24 1 0.50000000 0.82783300 0.00000000 1.0
F F25 1 0.50000000 0.17216700 0.00000000 1.0
F F26 1 0.24369300 0.00000000 0.64784100 1.0
F F27 1 0.75630700 0.00000000 0.35215900 1.0
F F28 1 0.26850000 0.00000000 0.11052500 1.0
F F29 1 0.73150000 0.00000000 0.88947500 1.0
|
[
[
0,
0,
0
],
[
3.1435168805967377,
2.5806353493299468,
3.864468466343656
],
[
3.24643342014041,
2.6651235420342587,
8.05873031482069
],
[
0,
0,
3.935047675
],
[
1.8071531708560404,
4.088130064976845,
4.433751340672192
],
[
2.0281176522555313,
4.269528407440219,
7.489447440492155
],
[
4.582797129881107,
1.1576288263873609,
7.489447440492153
],
[
4.3618326484816174,
0.976230483923988,
4.433751340672192
],
[
3.194975150368574,
2.622879445682103,
5.9615993905821725
],
[
3.936403319965053,
1.7197328746326013,
9.896647065582172
],
[
2.4535469807720953,
3.526026016731604,
9.896647065582172
],
[
4.832764142099611,
3.967404169850988,
8.163960938352963
],
[
1.557186158637538,
1.2783547215132172,
3.7592378428113826
],
[
4.674248644989224,
3.837272629032917,
3.8346874484554703
],
[
1.7157016557479245,
1.4084862623312886,
8.088511332708876
]
] |
[
[
5.34819896676916,
0,
2.0265517155821726
],
[
1.041751333967988,
5.245758891364206,
2.0265517155821735
],
[
0,
0,
7.87009535
]
] |
[
11,
40,
40,
28,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.580522
| 5.6395
| 0
| 12
| 12
|
[
"F",
"Na",
"Ni",
"Zr"
] |
mp-1218528
|
mp-1218528
|
Sr3(Cd2Ga)2
|
# generated using pymatgen
data_Sr3(Cd2Ga)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96632400
_cell_length_b 6.32835324
_cell_length_c 17.80579760
_cell_angle_alpha 83.97099686
_cell_angle_beta 98.01648452
_cell_angle_gamma 113.10308224
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3(Cd2Ga)2
_chemical_formula_sum 'Sr6 Cd8 Ga4'
_cell_volume 508.92340807
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.55613100 0.70740800 0.90485300 1
Sr Sr1 1 0.21890800 0.70437700 0.23343900 1
Sr Sr2 1 0.88738000 0.70615800 0.56860200 1
Sr Sr3 1 0.77953700 0.29387700 0.76519700 1
Sr Sr4 1 0.44477100 0.29263900 0.09690400 1
Sr Sr5 1 0.11297400 0.29530000 0.43064900 1
Cd Cd6 1 0.79906400 0.72544300 0.37268300 1
Cd Cd7 1 0.46640200 0.72550800 0.70729600 1
Cd Cd8 1 0.92125300 0.10844900 0.23405800 1
Cd Cd9 1 0.58820000 0.10868600 0.56771300 1
Cd Cd10 1 0.25427900 0.10385100 0.90470700 1
Cd Cd11 1 0.53601400 0.27365700 0.29837000 1
Cd Cd12 1 0.20246000 0.27283300 0.63208700 1
Cd Cd13 1 0.87562700 0.28528900 0.96596400 1
Ga Ga14 1 0.73706200 0.88281100 0.09131200 1
Ga Ga15 1 0.40928200 0.89210700 0.42645700 1
Ga Ga16 1 0.07570500 0.89091000 0.76050000 1
Ga Ga17 1 0.13495200 0.73069600 0.03920700 1
|
# generated using pymatgen
data_Sr3(Cd2Ga)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.64164356
_cell_length_b 4.96632400
_cell_length_c 18.25990717
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.39305475
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3(Cd2Ga)2
_chemical_formula_sum 'Sr12 Cd16 Ga8'
_cell_volume 1017.84681582
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.44387000 0.50000000 0.09514700 1.0
Sr Sr1 1 0.78109250 0.50000000 0.76656100 1.0
Sr Sr2 1 0.61262050 0.00000000 0.43139800 1.0
Sr Sr3 1 0.72046350 0.00000000 0.23480300 1.0
Sr Sr4 1 0.05522900 0.00000000 0.90309600 1.0
Sr Sr5 1 0.88702600 0.50000000 0.56935100 1.0
Sr Sr6 1 0.94387000 0.00000000 0.09514700 1.0
Sr Sr7 1 0.28109250 0.00000000 0.76656100 1.0
Sr Sr8 1 0.11262050 0.50000000 0.43139800 1.0
Sr Sr9 1 0.22046350 0.50000000 0.23480300 1.0
Sr Sr10 1 0.55522900 0.50000000 0.90309600 1.0
Sr Sr11 1 0.38702600 0.00000000 0.56935100 1.0
Cd Cd12 1 0.70093750 0.00000000 0.62731700 1.0
Cd Cd13 1 0.53359850 0.50000000 0.29270400 1.0
Cd Cd14 1 0.07874700 0.50000000 0.76594200 1.0
Cd Cd15 1 0.91180100 0.00000000 0.43228700 1.0
Cd Cd16 1 0.74572150 0.50000000 0.09529300 1.0
Cd Cd17 1 0.96398700 0.00000000 0.70163000 1.0
Cd Cd18 1 0.79754050 0.50000000 0.36791300 1.0
Cd Cd19 1 0.62437400 0.00000000 0.03403600 1.0
Cd Cd20 1 0.20093750 0.50000000 0.62731700 1.0
Cd Cd21 1 0.03359850 0.00000000 0.29270400 1.0
Cd Cd22 1 0.57874700 0.00000000 0.76594200 1.0
Cd Cd23 1 0.41180100 0.50000000 0.43228700 1.0
Cd Cd24 1 0.24572150 0.00000000 0.09529300 1.0
Cd Cd25 1 0.46398700 0.50000000 0.70163000 1.0
Cd Cd26 1 0.29754050 0.00000000 0.36791300 1.0
Cd Cd27 1 0.12437400 0.50000000 0.03403600 1.0
Ga Ga28 1 0.76293900 0.00000000 0.90868800 1.0
Ga Ga29 1 0.59071850 0.50000000 0.57354300 1.0
Ga Ga30 1 0.42429550 0.00000000 0.23950000 1.0
Ga Ga31 1 0.86504900 0.50000000 0.96079300 1.0
Ga Ga32 1 0.26293900 0.50000000 0.90868800 1.0
Ga Ga33 1 0.09071850 0.00000000 0.57354300 1.0
Ga Ga34 1 0.92429550 0.50000000 0.23950000 1.0
Ga Ga35 1 0.36504900 0.00000000 0.96079300 1.0
|
[
[
6.349481386034875,
4.111409314749716,
17.23554800021643
],
[
3.0827594079534855,
4.093793339763561,
4.819435193628361
],
[
4.7174449026958,
4.10414439599924,
11.018077985839527
],
[
4.252524069135967,
1.7079940221070475,
14.319265579784346
],
[
0.9780474803715764,
1.7007988465765758,
1.9582147345793839
],
[
2.6161802327335804,
1.7162644056125904,
8.13238013107642
],
[
5.198329653979016,
4.216227562481592,
7.603570745692005
],
[
1.9166466290698316,
4.216605338256618,
13.099469594590637
],
[
3.107955201720539,
0.6302985388563489,
4.640509364754364
],
[
4.746422860235385,
0.6316759674514393,
10.812332340135193
],
[
1.4591073686702658,
0.6035752617245956,
16.348242533550714
],
[
5.401312417186439,
1.5904766963993384,
6.162261861915631
],
[
2.121874883525714,
1.5856876619590243,
11.64223430256074
],
[
3.7592463307624637,
1.6580811243237732,
17.821823253862092
],
[
5.88313326321896,
5.1308401496215925,
2.741076385241039
],
[
2.599730663314182,
5.184867897385137,
8.249203021655104
],
[
4.23730365011464,
5.17791101118968,
14.427343030562424
],
[
3.5591781504444286,
4.246757657038596,
1.4366212859500835
]
] |
[
[
4.917792937183197,
0,
0.6925941812974348
],
[
2.414058317711661,
5.811935000381275,
0.6646793676434158
],
[
0,
0,
17.805797879002803
]
] |
[
38,
38,
38,
38,
38,
38,
48,
48,
48,
48,
48,
48,
48,
48,
31,
31,
31,
31
] |
[
1,
1,
1
] | -0.372415
| 0
| 0.018886
| 8
| 8
|
[
"Cd",
"Ga",
"Sr"
] |
mp-27507
|
mp-27507
|
ScCl
|
# generated using pymatgen
data_ScCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.11512965
_cell_length_b 10.11512965
_cell_length_c 10.11512931
_cell_angle_alpha 19.89581164
_cell_angle_beta 19.89581164
_cell_angle_gamma 19.89581164
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCl
_chemical_formula_sum 'Sc2 Cl2'
_cell_volume 104.84252932
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.79080900 0.79080900 0.79080900 1
Sc Sc1 1 0.20919100 0.20919100 0.20919100 1
Cl Cl2 1 0.59752900 0.59752900 0.59752900 1
Cl Cl3 1 0.40247100 0.40247100 0.40247100 1
|
# generated using pymatgen
data_ScCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49483197
_cell_length_b 3.49483197
_cell_length_c 29.73551847
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCl
_chemical_formula_sum 'Sc6 Cl6'
_cell_volume 314.52758941
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.66666667 0.33333333 0.12414233 1.0
Sc Sc1 1 0.00000000 0.00000000 0.20919100 1.0
Sc Sc2 1 0.33333333 0.66666667 0.45747567 1.0
Sc Sc3 1 0.66666667 0.33333333 0.54252433 1.0
Sc Sc4 1 0.00000000 0.00000000 0.79080900 1.0
Sc Sc5 1 0.33333333 0.66666667 0.87585767 1.0
Cl Cl6 1 0.33333333 0.66666667 0.26419567 1.0
Cl Cl7 1 0.33333333 0.66666667 0.06913767 1.0
Cl Cl8 1 0.00000000 0.00000000 0.59752900 1.0
Cl Cl9 1 0.00000000 0.00000000 0.40247100 1.0
Cl Cl10 1 0.66666667 0.33333333 0.93086233 1.0
Cl Cl11 1 0.66666667 0.33333333 0.73580433 1.0
|
[
[
4.041419099349249,
2.381170264108958,
7.302870213916998
],
[
1.0690678821459654,
0.6298858368066335,
4.0197417719913044
],
[
3.0536641755658542,
1.7991933409239926,
2.819515231427843
],
[
2.056822805929361,
1.2118627599915992,
8.50309675448046
]
] |
[
[
3.4422880009567267,
0,
0.6037413379541514
],
[
1.668198980538488,
3.011056100915592,
0.6037413379541514
],
[
0,
0,
10.11512931
]
] |
[
21,
21,
17,
17
] |
[
1,
1,
1
] | -1.731978
| 0
| 0.021389
| 166
| 166
|
[
"Sc",
"Cl"
] |
mp-1206953
|
mp-1206953
|
ErBiPd
|
# generated using pymatgen
data_ErBiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73363159
_cell_length_b 4.73363159
_cell_length_c 4.73363159
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErBiPd
_chemical_formula_sum 'Er1 Bi1 Pd1'
_cell_volume 75.00122676
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.50000000 0.50000000 0.50000000 1
Bi Bi1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_ErBiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69436599
_cell_length_b 6.69436599
_cell_length_c 6.69436599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErBiPd
_chemical_formula_sum 'Er4 Bi4 Pd4'
_cell_volume 300.00490623
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.50000000 1.0
Er Er1 1 0.00000000 0.50000000 0.00000000 1.0
Er Er2 1 0.50000000 0.00000000 0.00000000 1.0
Er Er3 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi4 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi5 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi6 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi7 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd8 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd9 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd10 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd11 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.732963472731017,
1.932497004303239,
4.733631590000002
],
[
0,
0,
0
],
[
4.099445209096524,
2.8987455064548575,
7.100447385000001
]
] |
[
[
4.099445209096524,
0,
2.3668157950000004
],
[
1.3664817363655082,
3.8649940086064754,
2.3668157950000004
],
[
0,
0,
4.73363159
]
] |
[
68,
83,
46
] |
[
1,
1,
1
] | -0.924149
| 0
| 0
| 216
| 216
|
[
"Bi",
"Er",
"Pd"
] |
mp-16775
|
mp-16775
|
CdCu2
|
# generated using pymatgen
data_CdCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06721172
_cell_length_b 5.06721172
_cell_length_c 8.01649500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999640
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdCu2
_chemical_formula_sum 'Cd4 Cu8'
_cell_volume 178.25974266
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.33333300 0.66666700 0.43839200 1
Cd Cd1 1 0.66666700 0.33333300 0.56160800 1
Cd Cd2 1 0.66666700 0.33333300 0.93839200 1
Cd Cd3 1 0.33333300 0.66666700 0.06160800 1
Cu Cu4 1 0.16899300 0.33798500 0.75000000 1
Cu Cu5 1 0.16899300 0.83100700 0.75000000 1
Cu Cu6 1 0.33798500 0.16899300 0.25000000 1
Cu Cu7 1 0.83100700 0.66201500 0.25000000 1
Cu Cu8 1 0.66201500 0.83100700 0.75000000 1
Cu Cu9 1 0.00000000 0.00000000 0.00000000 1
Cu Cu10 1 0.83100700 0.16899300 0.25000000 1
Cu Cu11 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_CdCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06721172
_cell_length_b 5.06721172
_cell_length_c 8.01649500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdCu2
_chemical_formula_sum 'Cd4 Cu8'
_cell_volume 178.25973590
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.33333333 0.66666667 0.43839200 1.0
Cd Cd1 1 0.66666667 0.33333333 0.56160800 1.0
Cd Cd2 1 0.66666667 0.33333333 0.93839200 1.0
Cd Cd3 1 0.33333333 0.66666667 0.06160800 1.0
Cu Cu4 1 0.16899250 0.33798500 0.75000000 1.0
Cu Cu5 1 0.16899250 0.83100750 0.75000000 1.0
Cu Cu6 1 0.33798500 0.16899250 0.25000000 1.0
Cu Cu7 1 0.83100750 0.66201500 0.25000000 1.0
Cu Cu8 1 0.66201500 0.83100750 0.75000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu10 1 0.83100750 0.16899250 0.25000000 1.0
Cu Cu11 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.5336059978635803,
1.4627779987595546,
4.502127723960002
],
[
9.226985103480538e-16,
2.925555997519109,
3.514367276040001
],
[
9.226985103480538e-16,
2.925555997519109,
0.4938802239600016
],
[
2.5336059978635803,
1.4627779987595546,
7.522614776040002
],
[
3.782729494142278,
0.7415933386991239,
2.0041237500000015
],
[
2.533605997863579,
2.9051385422124234,
2.0041237500000015
],
[
1.2491234962786983,
3.6467406575795396,
6.012371250000002
],
[
-1.2491234962786977,
3.6467406575795387,
6.012371250000001
],
[
1.2844825015848822,
0.7415933386991239,
2.0041237500000006
],
[
0,
0,
0
],
[
7.138175039532891e-16,
1.4831954540662389,
6.012371250000001
],
[
0,
0,
4.0082475
]
] |
[
[
5.067211995727161,
0,
1.4354243332210338e-15
],
[
-2.53360599786358,
4.388333996278663,
3.102772306749978e-16
],
[
0,
0,
8.016495
]
] |
[
48,
48,
48,
48,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
1,
1,
1
] | 0.017379
| 0
| 0.017379
| 194
| 194
|
[
"Cd",
"Cu"
] |
mp-569188
|
mp-569188
|
La(AsRu)2
|
# generated using pymatgen
data_La(AsRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10483950
_cell_length_b 6.10483950
_cell_length_c 6.10483950
_cell_angle_alpha 139.46586744
_cell_angle_beta 139.46586744
_cell_angle_gamma 58.66520783
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(AsRu)2
_chemical_formula_sum 'La1 As2 Ru2'
_cell_volume 95.20109113
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
As As1 1 0.36642300 0.36642300 0.00000000 1
As As2 1 0.63357700 0.63357700 0.00000000 1
Ru Ru3 1 0.75000000 0.25000000 0.50000000 1
Ru Ru4 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_La(AsRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22939000
_cell_length_b 4.22939000
_cell_length_c 10.64428400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(AsRu)2
_chemical_formula_sum 'La2 As4 Ru4'
_cell_volume 190.40218202
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.50000000 0.50000000 0.50000000 1.0
As As2 1 0.00000000 0.00000000 0.63357700 1.0
As As3 1 0.50000000 0.50000000 0.86642300 1.0
As As4 1 0.50000000 0.50000000 0.13357700 1.0
As As5 1 0.00000000 0.00000000 0.36642300 1.0
Ru Ru6 1 0.50000000 0.00000000 0.75000000 1.0
Ru Ru7 1 0.00000000 0.50000000 0.75000000 1.0
Ru Ru8 1 0.00000000 0.50000000 0.25000000 1.0
Ru Ru9 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
1.2555707836585284,
1.4402205201219254,
3.4002542048032844
],
[
2.1709902773516387,
2.4902656123586375,
-0.22550643871113485
],
[
2.8404106884066165,
0.9826215331201408,
1.587373883165569
],
[
0.5861503726035511,
2.9478645993604227,
1.5873738829265807
]
] |
[
[
3.9675408463081494,
0,
-1.4650458667149362
],
[
-0.5409797852979814,
3.9304861324805636,
-1.465045867192913
],
[
0,
0,
6.1048395
]
] |
[
57,
33,
33,
44,
44
] |
[
1,
1,
1
] | -0.779934
| 0
| 0
| 139
| 139
|
[
"As",
"La",
"Ru"
] |
mp-1078547
|
mp-1078547
|
YSnPt2
|
# generated using pymatgen
data_YSnPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55766194
_cell_length_b 4.55766194
_cell_length_c 9.17161800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999907
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSnPt2
_chemical_formula_sum 'Y2 Sn2 Pt4'
_cell_volume 164.99121106
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.33333300 0.66666700 0.25000000 1
Y Y1 1 0.66666700 0.33333300 0.75000000 1
Sn Sn2 1 0.00000000 0.00000000 0.50000000 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
Pt Pt4 1 0.33333300 0.66666700 0.90927900 1
Pt Pt5 1 0.66666700 0.33333300 0.09072100 1
Pt Pt6 1 0.66666700 0.33333300 0.40927900 1
Pt Pt7 1 0.33333300 0.66666700 0.59072100 1
|
# generated using pymatgen
data_YSnPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55766194
_cell_length_b 4.55766194
_cell_length_c 9.17161800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSnPt2
_chemical_formula_sum 'Y2 Sn2 Pt4'
_cell_volume 164.99120980
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.33333333 0.66666667 0.25000000 1.0
Y Y1 1 0.66666667 0.33333333 0.75000000 1.0
Sn Sn2 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt4 1 0.33333333 0.66666667 0.90927900 1.0
Pt Pt5 1 0.66666667 0.33333333 0.09072100 1.0
Pt Pt6 1 0.66666667 0.33333333 0.40927900 1.0
Pt Pt7 1 0.33333333 0.66666667 0.59072100 1.0
|
[
[
2.2788310020334013,
1.315683667802325,
6.878713500000002
],
[
-6.369604836045087e-17,
2.63136733560465,
2.2929044999999997
],
[
0,
0,
4.585809
],
[
0,
0,
0
],
[
2.2788310020334013,
1.315683667802325,
0.8320583565780014
],
[
-6.369604836045087e-17,
2.63136733560465,
8.339559643422001
],
[
-6.369604836045087e-17,
2.63136733560465,
5.417867356578
],
[
2.2788310020334013,
1.315683667802325,
3.7537506434220007
]
] |
[
[
4.557662004066803,
0,
1.291080568318636e-15
],
[
-2.278831002033402,
3.947051003406975,
2.790763053208358e-16
],
[
0,
0,
9.171618
]
] |
[
39,
39,
50,
50,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.998836
| 0
| 0
| 194
| 194
|
[
"Pt",
"Sn",
"Y"
] |
mp-1296922
|
mp-1296922
|
CoO2
|
# generated using pymatgen
data_CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.81685694
_cell_length_b 2.84680447
_cell_length_c 19.27261296
_cell_angle_alpha 95.70028597
_cell_angle_beta 91.00479277
_cell_angle_gamma 61.44431739
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoO2
_chemical_formula_sum 'Co4 O8'
_cell_volume 134.99703109
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.49993300 0.99998900 0.50007600 1
Co Co1 1 0.74996700 0.50017800 0.75033300 1
Co Co2 1 0.00001900 0.00010000 0.99940600 1
Co Co3 1 0.24995300 0.49950800 0.25015500 1
O O4 1 0.82103100 0.37437400 0.54882500 1
O O5 1 0.07105900 0.87454100 0.79907500 1
O O6 1 0.32067500 0.37190900 0.04685600 1
O O7 1 0.57159400 0.82207000 0.30293800 1
O O8 1 0.42890700 0.12575000 0.70151600 1
O O9 1 0.67929200 0.62814200 0.95208700 1
O O10 1 0.92875100 0.17780400 0.19745600 1
O O11 1 0.17882000 0.62563600 0.45127600 1
|
# generated using pymatgen
data_CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.81685694
_cell_length_b 2.84680447
_cell_length_c 19.19997222
_cell_angle_alpha 87.21600384
_cell_angle_beta 86.94622756
_cell_angle_gamma 61.44431739
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoO2
_chemical_formula_sum 'Co4 O8'
_cell_volume 134.99703133
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.24995700 0.24960950 0.25033500 1.0
Co Co1 1 0.50000000 0.50000000 0.50000000 1.0
Co Co2 1 0.75004300 0.75039050 0.74966500 1.0
Co Co3 1 0.00000000 0.00000000 0.00000000 1.0
O O4 1 0.57105500 0.57524550 0.29908400 1.0
O O5 1 0.82108300 0.82516250 0.54933400 1.0
O O6 1 0.07069900 0.07474950 0.79711500 1.0
O O7 1 0.32161800 0.26882850 0.05319700 1.0
O O8 1 0.17891700 0.17483750 0.45066600 1.0
O O9 1 0.42894500 0.42475450 0.70091600 1.0
O O10 1 0.67838200 0.73117150 0.94680300 1.0
O O11 1 0.92930100 0.92525050 0.20288500 1.0
|
[
[
2.083805552920159,
1.2495982366091427,
9.745590408247875
],
[
3.1258649907340277,
1.8743361139441919,
14.622597147878114
],
[
0.0009940689265185013,
0.001734744197903579,
19.18866624769926
],
[
1.041046838953273,
0.6232905907491896,
4.8749561281639044
],
[
3.428364553823229,
2.063568210137446,
10.774780919286956
],
[
0.3021629214767929,
0.1886371839178931,
15.363315915847146
],
[
1.342578983501521,
0.812512688416808,
0.9927008747465154
],
[
2.3114264909476394,
1.297638652660318,
5.97395737907206
],
[
1.7814467625677322,
1.060428631201115,
13.592110197904379
],
[
2.827053801285159,
1.6898883122679222,
18.475459595770023
],
[
3.941174947668629,
2.450508652632158,
4.066074943483338
],
[
0.7393168546176202,
0.4358357324877929,
8.715429924218844
]
] |
[
[
2.812856939357921,
0,
0.1500628506065179
],
[
1.3553669231569003,
2.499631409083466,
0.13827151820811892
],
[
0,
0,
19.199972219569883
]
] |
[
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.068338
| 0
| 0.012461
| 2
| 2
|
[
"Co",
"O"
] |
mp-20314
|
mp-20314
|
NpSnIr
|
# generated using pymatgen
data_NpSnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40061300
_cell_length_b 7.40061200
_cell_length_c 4.04202100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999998
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpSnIr
_chemical_formula_sum 'Np3 Sn3 Ir3'
_cell_volume 191.71872290
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.00000000 0.58598100 0.50000000 1
Np Np1 1 0.58598100 0.00000000 0.50000000 1
Np Np2 1 0.41401900 0.41401900 0.50000000 1
Sn Sn3 1 0.00000000 0.25425300 0.00000000 1
Sn Sn4 1 0.74574700 0.74574700 0.00000000 1
Sn Sn5 1 0.25425300 0.00000000 0.00000000 1
Ir Ir6 1 0.33333300 0.66666700 0.00000000 1
Ir Ir7 1 0.00000000 0.00000000 0.50000000 1
Ir Ir8 1 0.66666700 0.33333300 0.00000000 1
|
# generated using pymatgen
data_NpSnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40061250
_cell_length_b 7.40061250
_cell_length_c 4.04202100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpSnIr
_chemical_formula_sum 'Np3 Sn3 Ir3'
_cell_volume 191.71872277
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.00000000 0.58598100 0.50000000 1.0
Np Np1 1 0.58598100 0.00000000 0.50000000 1.0
Np Np2 1 0.41401900 0.41401900 0.50000000 1.0
Sn Sn3 1 0.00000000 0.25425300 0.00000000 1.0
Sn Sn4 1 0.74574700 0.74574700 0.00000000 1.0
Sn Sn5 1 0.25425300 0.00000000 0.00000000 1.0
Ir Ir6 1 0.33333333 0.66666667 0.00000000 1.0
Ir Ir7 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir8 1 0.66666667 0.33333333 0.00000000 1.0
|
[
[
2.0210104999999996,
8.84836215585084e-17,
4.336618020372
],
[
2.0210105000000005,
2.6534969824861667,
1.5319971958972542
],
[
2.0210105000000014,
3.755621880382848,
5.2323032814935395
],
[
3.270617662214731e-32,
3.931214437811431e-17,
1.881627802836
],
[
6.238797025207095e-16,
1.6295376982410346,
6.459798225139684
],
[
1.8298954840875495e-15,
4.779581164627979,
2.7594924697871104
],
[
1.6358501244055063e-15,
4.272745908579343,
3.318418628883599e-7
],
[
2.0210105,
0,
1.237512019934096e-16
],
[
4.042021000000001,
2.136372954289672,
3.700306165920932
]
] |
[
[
4.042021,
0,
2.475024039868192e-16
],
[
2.4537751866082593e-15,
6.409118862869015,
-3.700305502237206
],
[
0,
0,
7.400612
]
] |
[
93,
93,
93,
50,
50,
50,
77,
77,
77
] |
[
1,
1,
1
] | -0.410897
| 0
| 0
| 189
| 189
|
[
"Ir",
"Np",
"Sn"
] |
mp-570183
|
mp-570183
|
Pr(AsPd)2
|
# generated using pymatgen
data_Pr(AsPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07709055
_cell_length_b 6.07709055
_cell_length_c 6.07709055
_cell_angle_alpha 138.21160827
_cell_angle_beta 138.21160827
_cell_angle_gamma 60.57906487
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(AsPd)2
_chemical_formula_sum 'Pr1 As2 Pd2'
_cell_volume 98.59878483
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
As As1 1 0.37920100 0.37920100 0.00000000 1
As As2 1 0.62079900 0.62079900 0.00000000 1
Pd Pd3 1 0.25000000 0.75000000 0.50000000 1
Pd Pd4 1 0.75000000 0.25000000 0.50000000 1
|
# generated using pymatgen
data_Pr(AsPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33470800
_cell_length_b 4.33470800
_cell_length_c 10.49498601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(AsPd)2
_chemical_formula_sum 'Pr2 As4 Pd4'
_cell_volume 197.19757000
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr1 1 0.50000000 0.50000000 0.50000000 1.0
As As2 1 0.00000000 0.00000000 0.62079900 1.0
As As3 1 0.50000000 0.50000000 0.87920100 1.0
As As4 1 0.50000000 0.50000000 0.12079900 1.0
As As5 1 0.00000000 0.00000000 0.37920100 1.0
Pd Pd6 1 0.00000000 0.50000000 0.75000000 1.0
Pd Pd7 1 0.50000000 0.00000000 0.75000000 1.0
Pd Pd8 1 0.50000000 0.00000000 0.25000000 1.0
Pd Pd9 1 0.00000000 0.50000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
1.3118461427326276,
1.5192412436354126,
3.436429974081501
],
[
2.1476546041868882,
2.487186069677085,
-0.45122909003596595
],
[
0.5697954414346408,
3.0048204849843736,
1.4926004421780874
],
[
2.889705305484875,
1.0016068283281243,
1.4926004418674463
]
] |
[
[
4.0496602375099915,
0,
-1.5459448332878736
],
[
-0.5901594905904761,
4.006427313312498,
-1.5459448326665919
],
[
0,
0,
6.07709055
]
] |
[
59,
33,
33,
46,
46
] |
[
1,
1,
1
] | -0.860249
| 0
| 0.015877
| 139
| 139
|
[
"As",
"Pd",
"Pr"
] |
mp-862556
|
mp-862556
|
ScSiPd2
|
# generated using pymatgen
data_ScSiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46823321
_cell_length_b 4.46823321
_cell_length_c 4.46823321
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScSiPd2
_chemical_formula_sum 'Sc1 Si1 Pd2'
_cell_volume 63.08011805
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.50000000 0.50000000 0.50000000 1
Si Si1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.25000000 0.25000000 0.25000000 1
Pd Pd3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_ScSiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31903601
_cell_length_b 6.31903601
_cell_length_c 6.31903601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScSiPd2
_chemical_formula_sum 'Sc4 Si4 Pd8'
_cell_volume 252.32047285
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.50000000 0.00000000 1.0
Sc Sc1 1 0.00000000 0.00000000 0.50000000 1.0
Sc Sc2 1 0.50000000 0.50000000 0.50000000 1.0
Sc Sc3 1 0.50000000 0.00000000 0.00000000 1.0
Si Si4 1 0.00000000 0.00000000 0.00000000 1.0
Si Si5 1 0.00000000 0.50000000 0.50000000 1.0
Si Si6 1 0.50000000 0.00000000 0.50000000 1.0
Si Si7 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd8 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd13 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.75000000 1.0
Pd Pd15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.5797356465955263,
1.824148569376359,
4.468233209999999
],
[
0,
0,
0
],
[
3.869603469893289,
2.7362228540645392,
6.702349815
],
[
1.2898678232977627,
0.9120742846881797,
2.2341166049999996
]
] |
[
[
3.869603469893289,
0,
2.2341166049999996
],
[
1.2898678232977623,
3.648297138752719,
2.2341166049999996
],
[
0,
0,
4.46823321
]
] |
[
21,
14,
46,
46
] |
[
1,
1,
1
] | -0.801775
| 0
| 0.075239
| 225
| 225
|
[
"Sc",
"Si",
"Pd"
] |
mp-1072011
|
mp-1072011
|
HoCuPb
|
# generated using pymatgen
data_HoCuPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58734362
_cell_length_b 4.58734362
_cell_length_c 7.46865200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999451
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCuPb
_chemical_formula_sum 'Ho2 Cu2 Pb2'
_cell_volume 136.11168956
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.50000000 1
Ho Ho1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 0.33333300 0.66666700 0.25000000 1
Cu Cu3 1 0.66666700 0.33333300 0.75000000 1
Pb Pb4 1 0.33333300 0.66666700 0.75000000 1
Pb Pb5 1 0.66666700 0.33333300 0.25000000 1
|
# generated using pymatgen
data_HoCuPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58734362
_cell_length_b 4.58734362
_cell_length_c 7.46865200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCuPb
_chemical_formula_sum 'Ho2 Cu2 Pb2'
_cell_volume 136.11168208
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho1 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu2 1 0.33333333 0.66666667 0.25000000 1.0
Cu Cu3 1 0.66666667 0.33333333 0.75000000 1.0
Pb Pb4 1 0.33333333 0.66666667 0.75000000 1.0
Pb Pb5 1 0.66666667 0.33333333 0.25000000 1.0
|
[
[
0,
0,
3.734326
],
[
0,
0,
0
],
[
2.2936720003319135,
1.3242520003067604,
5.601489000000001
],
[
-3.918104359721334e-16,
2.648504000613521,
1.8671629999999997
],
[
2.2936720003319135,
1.3242520003067604,
1.8671630000000001
],
[
-3.918104359721334e-16,
2.648504000613521,
5.601489
]
] |
[
[
4.587344000663828,
0,
1.2994887936326508e-15
],
[
-2.2936720003319144,
3.972756000920281,
2.8089378404110163e-16
],
[
0,
0,
7.468652
]
] |
[
67,
67,
29,
29,
82,
82
] |
[
1,
1,
1
] | -0.321089
| 0
| 0.059391
| 194
| 194
|
[
"Cu",
"Ho",
"Pb"
] |
mp-1209078
|
mp-1209078
|
RbWCl6
|
# generated using pymatgen
data_RbWCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89327254
_cell_length_b 6.89327254
_cell_length_c 12.38665788
_cell_angle_alpha 79.37987383
_cell_angle_beta 79.37987383
_cell_angle_gamma 55.55006933
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbWCl6
_chemical_formula_sum 'Rb2 W2 Cl12'
_cell_volume 474.70901330
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.88112200 0.11887800 0.75000000 1
Rb Rb1 1 0.11887800 0.88112200 0.25000000 1
W W2 1 0.50000000 0.00000000 0.50000000 1
W W3 1 0.00000000 0.50000000 0.00000000 1
Cl Cl4 1 0.46289900 0.69870300 0.60346200 1
Cl Cl5 1 0.53710100 0.30129700 0.39653800 1
Cl Cl6 1 0.30129700 0.53710100 0.89653800 1
Cl Cl7 1 0.69870300 0.46289900 0.10346200 1
Cl Cl8 1 0.37052700 0.20106200 0.65857200 1
Cl Cl9 1 0.62947300 0.79893800 0.34142800 1
Cl Cl10 1 0.79893800 0.62947300 0.84142800 1
Cl Cl11 1 0.20106200 0.37052700 0.15857200 1
Cl Cl12 1 0.79506100 0.89354700 0.04033700 1
Cl Cl13 1 0.20493900 0.10645300 0.95966300 1
Cl Cl14 1 0.10645300 0.20493900 0.45966300 1
Cl Cl15 1 0.89354700 0.79506100 0.54033700 1
|
# generated using pymatgen
data_RbWCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.19811600
_cell_length_b 6.42454600
_cell_length_c 12.38665788
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.02248715
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbWCl6
_chemical_formula_sum 'Rb4 W4 Cl24'
_cell_volume 949.41802660
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.11887800 0.25000000 1.0
Rb Rb1 1 0.00000000 0.88112200 0.75000000 1.0
Rb Rb2 1 0.50000000 0.61887800 0.25000000 1.0
Rb Rb3 1 0.50000000 0.38112200 0.75000000 1.0
W W4 1 0.75000000 0.25000000 0.50000000 1.0
W W5 1 0.75000000 0.75000000 0.00000000 1.0
W W6 1 0.25000000 0.75000000 0.50000000 1.0
W W7 1 0.25000000 0.25000000 0.00000000 1.0
Cl Cl8 1 0.58080100 0.11790200 0.39653800 1.0
Cl Cl9 1 0.91919900 0.38209800 0.60346200 1.0
Cl Cl10 1 0.91919900 0.61790200 0.10346200 1.0
Cl Cl11 1 0.58080100 0.88209800 0.89653800 1.0
Cl Cl12 1 0.78579450 0.41526750 0.34142800 1.0
Cl Cl13 1 0.71420550 0.08473250 0.65857200 1.0
Cl Cl14 1 0.71420550 0.91526750 0.15857200 1.0
Cl Cl15 1 0.78579450 0.58473250 0.84142800 1.0
Cl Cl16 1 0.84430400 0.04924300 0.95966300 1.0
Cl Cl17 1 0.65569600 0.45075700 0.04033700 1.0
Cl Cl18 1 0.65569600 0.54924300 0.54033700 1.0
Cl Cl19 1 0.84430400 0.95075700 0.45966300 1.0
Cl Cl20 1 0.08080100 0.61790200 0.39653800 1.0
Cl Cl21 1 0.41919900 0.88209800 0.60346200 1.0
Cl Cl22 1 0.41919900 0.11790200 0.10346200 1.0
Cl Cl23 1 0.08080100 0.38209800 0.89653800 1.0
Cl Cl24 1 0.28579450 0.91526750 0.34142800 1.0
Cl Cl25 1 0.21420550 0.58473250 0.65857200 1.0
Cl Cl26 1 0.21420550 0.41526750 0.15857200 1.0
Cl Cl27 1 0.28579450 0.08473250 0.84142800 1.0
Cl Cl28 1 0.34430400 0.54924300 0.95966300 1.0
Cl Cl29 1 0.15569600 0.95075700 0.04033700 1.0
Cl Cl30 1 0.15569600 0.04924300 0.54033700 1.0
Cl Cl31 1 0.34430400 0.45075700 0.45966300 1.0
|
[
[
0.7637371793543037,
0,
9.289993410000001
],
[
5.660808820362242,
6.622792099290573e-16,
3.09666447
],
[
1.6061364999291363,
2.982640403051729,
5.558125549456217
],
[
-1.6061364999291363,
2.982640403051729,
11.751454489456217
],
[
0.75746682245858,
5.001279497275527,
6.409770833130308
],
[
2.4548061773996928,
0.9640013088279311,
4.706480265782128
],
[
3.9697398223168516,
0.9640013088279304,
10.899809205782127
],
[
-0.7574668224585798,
5.001279497275527,
0.21644189313030737
],
[
2.66790515593729,
2.555591915423588,
7.613249813854855
],
[
0.5443678439209821,
3.4096888906798686,
3.5030012850575796
],
[
-0.544367843920982,
3.40968889067987,
9.69633022505758
],
[
3.7566408437792553,
2.555591915423588,
1.4199208738548552
],
[
0.316363918664042,
1.8575407207741672,
0.10404611052914116
],
[
2.8959090811942314,
4.10774008532929,
11.012204988383294
],
[
3.5286369185223148,
4.10774008532929,
4.818876048383293
],
[
-0.31636391866404134,
1.8575407207741672,
6.297375050529141
]
] |
[
[
6.424545999716545,
0,
3.9338998472639e-16
],
[
-3.2122729998582726,
5.965280806103458,
-1.2704067810875654
],
[
0,
0,
12.38665788
]
] |
[
37,
37,
74,
74,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.61442
| 0
| 0
| 15
| 15
|
[
"Cl",
"Rb",
"W"
] |
mp-1095337
|
mp-1095337
|
SmVO4
|
# generated using pymatgen
data_SmVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83494257
_cell_length_b 6.83494257
_cell_length_c 6.83494257
_cell_angle_alpha 135.63094609
_cell_angle_beta 135.63094609
_cell_angle_gamma 64.55141728
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmVO4
_chemical_formula_sum 'Sm2 V2 O8'
_cell_volume 153.96246916
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.25000000 0.75000000 0.50000000 1
Sm Sm1 1 0.50000000 0.50000000 0.00000000 1
V V2 1 0.75000000 0.25000000 0.50000000 1
V V3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.08134100 0.47287500 0.89405800 1
O O5 1 0.57881600 0.18728200 0.10594200 1
O O6 1 0.93728200 0.33134100 0.10846600 1
O O7 1 0.22287500 0.82881600 0.89153400 1
O O8 1 0.66865900 0.77712500 0.60594200 1
O O9 1 0.17118400 0.06271800 0.39405800 1
O O10 1 0.81271800 0.91865900 0.39153400 1
O O11 1 0.52712500 0.42118400 0.60846600 1
|
# generated using pymatgen
data_SmVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16162200
_cell_length_b 5.16162200
_cell_length_c 11.55772800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmVO4
_chemical_formula_sum 'Sm4 V4 O16'
_cell_volume 307.92493801
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.50000000 1.0
Sm Sm1 1 0.50000000 0.00000000 0.25000000 1.0
Sm Sm2 1 0.50000000 0.50000000 0.00000000 1.0
Sm Sm3 1 0.00000000 0.50000000 0.75000000 1.0
V V4 1 0.50000000 0.50000000 0.50000000 1.0
V V5 1 0.00000000 0.50000000 0.25000000 1.0
V V6 1 0.00000000 0.00000000 0.00000000 1.0
V V7 1 0.50000000 0.00000000 0.75000000 1.0
O O8 1 0.24873800 0.64279600 0.58007900 1.0
O O9 1 0.75126200 0.35720400 0.58007900 1.0
O O10 1 0.14279600 0.75126200 0.33007900 1.0
O O11 1 0.85720400 0.24873800 0.33007900 1.0
O O12 1 0.75126200 0.85720400 0.66992100 1.0
O O13 1 0.24873800 0.14279600 0.66992100 1.0
O O14 1 0.35720400 0.24873800 0.41992100 1.0
O O15 1 0.64279600 0.75126200 0.41992100 1.0
O O16 1 0.74873800 0.14279600 0.08007900 1.0
O O17 1 0.25126200 0.85720400 0.08007900 1.0
O O18 1 0.64279600 0.25126200 0.83007900 1.0
O O19 1 0.35720400 0.74873800 0.83007900 1.0
O O20 1 0.25126200 0.35720400 0.16992100 1.0
O O21 1 0.74873800 0.64279600 0.16992100 1.0
O O22 1 0.85720400 0.74873800 0.91992100 1.0
O O23 1 0.14279600 0.25126200 0.91992100 1.0
|
[
[
0.598817358276024,
3.534735594394185,
1.468490633062578
],
[
1.9923850673541197,
2.35649039626279,
-1.9489806518990895
],
[
3.385952776432217,
1.178245198131395,
1.4684906331392429
],
[
0,
0,
0
],
[
0.23992774586262988,
0.8826611817665682,
3.988599038482197
],
[
2.390646151955958,
2.228646079284741,
2.4624048854532883
],
[
3.821056712949707,
3.906193888537882,
-2.3474269341658722
],
[
0.8019022522230015,
1.5616037687762176,
0.014507636202268406
],
[
3.1460250305695863,
0.2955840163648264,
4.3148341646570465
],
[
0.20055627367418616,
3.662579911372234,
3.8920476657102
],
[
3.5496661981907502,
1.985032102119094,
-0.08204373649306282
],
[
1.7893001734071423,
4.329622221880757,
-0.49499765503877985
]
] |
[
[
4.779520485510313,
0,
-1.9489806518224246
],
[
-0.7947503508020722,
4.71298079252558,
-1.9489806519757544
],
[
0,
0,
6.83494257
]
] |
[
62,
62,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.151954
| 2.9424
| 0.037598
| 88
| 88
|
[
"O",
"Sm",
"V"
] |
mp-1187439
|
mp-1187439
|
ThCdPd2
|
# generated using pymatgen
data_ThCdPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93882125
_cell_length_b 4.93882125
_cell_length_c 4.93882125
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThCdPd2
_chemical_formula_sum 'Th1 Cd1 Pd2'
_cell_volume 85.18339159
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1
Pd Pd2 1 0.25000000 0.25000000 0.25000000 1
Pd Pd3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_ThCdPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98454799
_cell_length_b 6.98454799
_cell_length_c 6.98454799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThCdPd2
_chemical_formula_sum 'Th4 Cd4 Pd8'
_cell_volume 340.73356547
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1.0
Th Th1 1 0.00000000 0.50000000 0.50000000 1.0
Th Th2 1 0.50000000 0.00000000 0.50000000 1.0
Th Th3 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd4 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd5 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd6 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd7 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd8 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd13 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.75000000 1.0
Pd Pd15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.8514297781669433,
2.0162653322190986,
4.938821249999999
],
[
4.277144667250415,
3.0243979983286486,
7.4082318749999985
],
[
1.4257148890834712,
1.0081326661095482,
2.469410624999999
]
] |
[
[
4.277144667250416,
0,
2.469410624999999
],
[
1.425714889083471,
4.032530664438198,
2.469410624999999
],
[
0,
0,
4.938821249999999
]
] |
[
90,
48,
46,
46
] |
[
1,
1,
1
] | -0.659083
| 0
| 0.02333
| 225
| 225
|
[
"Cd",
"Pd",
"Th"
] |
mp-1019269
|
mp-1019269
|
Sr2H3I
|
# generated using pymatgen
data_Sr2H3I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24824827
_cell_length_b 4.24824827
_cell_length_c 7.71592500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000419
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2H3I
_chemical_formula_sum 'Sr2 H3 I1'
_cell_volume 120.59752339
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.66666700 0.33333300 0.67867800 1
Sr Sr1 1 0.33333300 0.66666700 0.32132200 1
H H2 1 0.00000000 0.00000000 0.50000000 1
H H3 1 0.66666700 0.33333300 0.35853000 1
H H4 1 0.33333300 0.66666700 0.64147000 1
I I5 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sr2H3I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24824827
_cell_length_b 4.24824827
_cell_length_c 7.71592500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2H3I
_chemical_formula_sum 'Sr2 H3 I1'
_cell_volume 120.59752855
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.66666667 0.33333333 0.67867800 1.0
Sr Sr1 1 0.33333333 0.66666667 0.32132200 1.0
H H2 1 0.00000000 0.00000000 0.50000000 1.0
H H3 1 0.66666667 0.33333333 0.35853000 1.0
H H4 1 0.33333333 0.66666667 0.64147000 1.0
I I5 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-5.272910997074931e-16,
2.4527273340474283,
2.4792964528500008
],
[
2.1241240004753346,
1.2263636670237141,
5.236628547150001
],
[
0,
0,
3.8579625
],
[
-5.272910997074931e-16,
2.4527273340474283,
4.949534409750001
],
[
2.1241240004753346,
1.2263636670237141,
2.7663905902500012
],
[
0,
0,
0
]
] |
[
[
4.248248000950669,
0,
1.2034307148120643e-15
],
[
-2.1241240004753346,
3.679091001071142,
2.6013018229193904e-16
],
[
0,
0,
7.715925
]
] |
[
38,
38,
1,
1,
1,
53
] |
[
1,
1,
1
] | -0.998516
| 2.1454
| 0.008072
| 164
| 164
|
[
"H",
"I",
"Sr"
] |
mp-4122
|
mp-4122
|
GaPO4
|
# generated using pymatgen
data_GaPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00913598
_cell_length_b 5.00913598
_cell_length_c 11.24743000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999969
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaPO4
_chemical_formula_sum 'Ga3 P3 O12'
_cell_volume 244.40471174
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.53926300 0.53926300 0.00000000 1
Ga Ga1 1 0.00000000 0.46073700 0.66666700 1
Ga Ga2 1 0.46073700 0.00000000 0.33333300 1
P P3 1 0.53768600 0.53768600 0.50000000 1
P P4 1 0.00000000 0.46231400 0.16666700 1
P P5 1 0.46231400 0.00000000 0.83333300 1
O O6 1 0.26657600 0.41246800 0.12573600 1
O O7 1 0.58753200 0.85410800 0.45906900 1
O O8 1 0.14589200 0.73342400 0.79240200 1
O O9 1 0.85410800 0.58753200 0.54093100 1
O O10 1 0.73342400 0.14589200 0.20759800 1
O O11 1 0.41246800 0.26657600 0.87426400 1
O O12 1 0.40804000 0.31059800 0.39420300 1
O O13 1 0.68940200 0.09744200 0.72753600 1
O O14 1 0.90255800 0.59196000 0.06086900 1
O O15 1 0.09744200 0.68940200 0.27246400 1
O O16 1 0.59196000 0.90255800 0.93913100 1
O O17 1 0.31059800 0.40804000 0.60579700 1
|
# generated using pymatgen
data_GaPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00913598
_cell_length_b 5.00913598
_cell_length_c 11.24743000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaPO4
_chemical_formula_sum 'Ga3 P3 O12'
_cell_volume 244.40471131
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.53926300 0.53926300 0.00000000 1.0
Ga Ga1 1 0.00000000 0.46073700 0.66666667 1.0
Ga Ga2 1 0.46073700 0.00000000 0.33333333 1.0
P P3 1 0.53768600 0.53768600 0.50000000 1.0
P P4 1 0.00000000 0.46231400 0.16666667 1.0
P P5 1 0.46231400 0.00000000 0.83333333 1.0
O O6 1 0.26657600 0.41246800 0.12573600 1.0
O O7 1 0.58753200 0.85410800 0.45906933 1.0
O O8 1 0.14589200 0.73342400 0.79240267 1.0
O O9 1 0.85410800 0.58753200 0.54093067 1.0
O O10 1 0.73342400 0.14589200 0.20759733 1.0
O O11 1 0.41246800 0.26657600 0.87426400 1.0
O O12 1 0.40804000 0.31059800 0.39420300 1.0
O O13 1 0.68940200 0.09744200 0.72753633 1.0
O O14 1 0.90255800 0.59196000 0.06086967 1.0
O O15 1 0.09744200 0.68940200 0.27246367 1.0
O O16 1 0.59196000 0.90255800 0.93913033 1.0
O O17 1 0.31059800 0.40804000 0.60579700 1.0
|
[
[
-0.19667370690428337,
4.338039002915151,
9.604943621713544e-16
],
[
3.855188856055429,
1.9986950760861186,
3.7491433333333353
],
[
1.3506208543199052,
2.3393439268290326,
7.498286666666668
],
[
2.315793702308715,
7.881842797364874e-17,
5.623715000000001
],
[
3.851239152316692,
2.0055361635937157,
9.372854584190002
],
[
1.3466711505811677,
2.3325028393214358,
1.874575415810001
],
[
3.308424129300552,
0.6328851862132975,
9.833223141520001
],
[
1.3984505894490475,
1.156417085241109,
6.084083557330001
],
[
2.806829286456974,
2.548736731460745,
2.334943973140002
],
[
-1.1061174122864768,
3.181621917674043,
5.16334644267
],
[
0.30226128472145114,
1.7893022714544067,
8.91248602686
],
[
0.8038561275650278,
3.7051538167018543,
1.4142068584800018
],
[
0.7046902621043113,
3.9153318063930933,
6.81365935171
],
[
0.5338636969779391,
1.7700934347494983,
3.064519767520001
],
[
-1.2385539590822472,
2.9906527646877117,
10.56281018333
],
[
3.038431698713462,
2.5679455681656536,
8.182910232480001
],
[
1.2660140426532764,
1.34738623822744,
0.68461981667
],
[
3.2092582638398355,
0.42270719652205846,
4.43377064829
]
] |
[
[
5.009136003471049,
0,
1.4189727435637087e-15
],
[
-2.504568001735524,
4.338039002915152,
3.06721117220042e-16
],
[
0,
0,
11.24743
]
] |
[
31,
31,
31,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.581743
| 4.4468
| 0.010527
| 152
| 152
|
[
"Ga",
"O",
"P"
] |
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